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[ CAS No. 351410-62-3 ] {[proInfo.proName]}

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Chemical Structure| 351410-62-3
Chemical Structure| 351410-62-3
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Quality Control of [ 351410-62-3 ]

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Product Details of [ 351410-62-3 ]

CAS No. :351410-62-3 MDL No. :MFCD04972398
Formula : C7H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YAGPZRLCMRMSFP-UHFFFAOYSA-N
M.W : 155.13 Pubchem ID :22678323
Synonyms :

Calculated chemistry of [ 351410-62-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.07
TPSA : 39.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.61 mg/ml ; 0.0297 mol/l
Class : Very soluble
Log S (Ali) : -1.12
Solubility : 11.7 mg/ml ; 0.0756 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.669 mg/ml ; 0.00432 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 351410-62-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 351410-62-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 351410-62-3 ]

[ 351410-62-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 351410-62-3 ]
  • [ 917391-98-1 ]
YieldReaction ConditionsOperation in experiment
42% With pyridine hydrochloride; at 145℃; for 0.166667h; Preparation 12 l-Ethyl-5-fluoro-2-oxo-pyridine-3-carbaldehyde (a) 5-Fluoro-2-oxo-pyridine-3-carbaldehyde A flask containing 5-fluoro-2-methoxy-pyridine-3-carbaldeliyde (1.551 g, 10.0 mmol) and pyridine hydrochloride (6.9 g, 60.0 mmol) was heated at 1450C for 10 minutes. The molten mixture was congealed when cooled. Water and EtOAc were added and the pyridine hydrochloride was removed with the water-phase. The water phase was then extracted with EtOAc (3x) and the combined organic phases were dried over MgSO4. Evaporation gave 0.592 g (42 %) of 5-fluoro-2-oxo- pyridine-3-carbaldehyde.
  • 2
  • [ 351410-62-3 ]
  • [ 1333331-95-5 ]
  • [ 1333331-63-7 ]
YieldReaction ConditionsOperation in experiment
To a solution of 25 mg (0.063 mmol) l-biphenyl-3-yl~5-[(4-methoxybenzyl)oxy]-2- methylpyridin-4(lH)-one in 1.2 ml of THF was added 94 mu (0.094 mmol) 1 M LiHMDS in THF. After 30 seconds, 9.8 mg (0.063 mmol) <strong>[351410-62-3]5-fluoro-2-methoxynicotinaldehyde</strong> was added. The reaction was quenched with 2 ml of water, extracted with 6 ml of EtOAc, and the organic layer was concentrated in vacuo. The residue was dissolved in 1 ml CH2CI2 and 1 ml TFA was added. The solution was concentrated in vacuo and purified by reverse phase HPLC to yield 1 -biphenyl- 3-yl-2-[2-(5-fluoro-2-methoxypyridin-3-yl)-2-hydroxyethyl]-5-hydroxypyridin-4(lH)-one. NMR delta (pprn)(DMSO-d6): 8.00-7.90 (2 H, m), 7.86 (1 H, s), 7.78 (3 H, d, J = 8.48 Hz), 7.71 (1 H, d, J = 8.95 Hz), 7.52 (3 H, t, J = 7.96 Hz), 7.47-7.39 (2 H, m), 6.79 (1 H, s), 4.73 (1 H, s), 2.94 (2 H, d5 J = 16.33 Hz), 2.73 (1 H, d, J = 10.74 Hz), 2.54 (3 H, s). HRMS (ESI positive) calc (M+H)+ 433.1558 found 433.1562.
  • 3
  • [ 67-56-1 ]
  • 3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoxazole [ No CAS ]
  • [ 351410-62-3 ]
  • 4-[3-[(5-fluoro-2-methoxy-3-pyridyl)(methoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylisoxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; at 20℃; General procedure: To 3,5-dimethyl-4-(lH-pyrrolo[2,3-b]pyridin-5- yl)isoxazole (P-0246, 0.08 g, 0.35 mmol) in methanol (10 mL) were added 2-chlorobenzaldehyde (0.07 g, 0.5 mmol) and potassium hydroxide (0.3 g, 0.01 mol). The reaction was stirred at room temperature overnight. The reaction was poured into water, extracted with ethyl acetate. The organic layer was washed with brine, and the organic layer was dried over sodium sulfate, concentrated, and purified with silica gel column chromatography eluting with 2% to 20% methanol in methylene chloride to give product (P- 0019, 0.090 g, 72.3%), MS (ESI) [M+H+]+ = 354.1 ; and product (P-0020, 4.4 mg, 4.4%), MS (ESI) [M+H+]+ = 367.8.
  • 4
  • [ 122433-52-7 ]
  • [ 351410-62-3 ]
  • 5
  • [ 874822-98-7 ]
  • [ 351410-62-3 ]
YieldReaction ConditionsOperation in experiment
57% With manganese(IV) oxide; In ethyl acetate; at 20℃; To (5-fluoro-2-methoxy-pyridin-3-yl)-methanol (36, 8 g, 50.9 mmol) in 300 mL of ethyl acetate, manganese(IV) oxide (39.8 g, 458 mmol) was added and the mixture stirred at room temperature overnight. The reaction mixture was filtered through celite, and the celite bed rinsed with ethyl acetate. The filtrate was concentrated under vacuum, then passed through a plug of silica, eluting with 50% ethyl acetate in heptane to provide the desired compound as a light yellow solid (37, 4.5 g, 29.0 mmol, 57.0% yield).
  • 6
  • [ 351410-62-3 ]
  • 3-methoxy-5-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-ylamine [ No CAS ]
  • (5-fluoro-2-methoxypyridin-3-ylmethyl)-[3-methoxy-5-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-yl]amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylsilane; trifluoroacetic acid; In acetonitrile; at 80℃; for 18h; To 3-methoxy-5-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-pyridin-2-ylamine (128, 1 equivalent) in 2 mL of acetonitrile, <strong>[351410-62-3]5-fluoro-2-methoxy-pyridine-3-carbaldehyde</strong> (37, 1 equivalent), triethylsilane (5 equivalents) and trifluoroacetic acid (6.9 equivalents) are added. The reaction is heated at 80 C. for 18 hours, then concentrated under vacuum and mixed with aqueous potassium carbonate and extracted with ethyl acetate. The organic layer is washed with water, brine, then dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum. The resulting material is purified by silica gel column chromatography eluting with ethyl acetate and hexane. Appropriate fractions are combined and concentrated under vacuum to provide the desired compound.
  • 7
  • [ 351410-62-3 ]
  • 5-(1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoropyridin-2-ylamine [ No CAS ]
  • [5-(1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoropyridin-2-yl](5-fluoro-2-methoxypyridin-3-ylmethyl)amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
367 mg With triethylsilane; trifluoroacetic acid; In acetonitrile; at 80℃; for 4h; To 5-(1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-ylamine (167, 0.342 g, 0.741 mmol) in 10 mL of acetonitrile, <strong>[351410-62-3]5-fluoro-2-methoxy-pyridine-3-carbaldehyde</strong> (37, 0.118 g, 0.763 mmol), triethylsilane (0.529 mL, 3.71 mmol) and trifluoroacetic acid (0.286 mL, 3.71 mmol) were added. The reaction was heated at 80 C. for 4 hours, then concentrated under vacuum and combined with aqueous potassium carbonate and extracted with ethyl acetate. The organic layer was washed with water and brine, then dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum. The resulting material was purified by silica gel column chromatography eluting with ethyl acetate and hexane. Appropriate fractions were combined and concentrated under vacuum to provide the desired compound as an off-white solid (168, 367 mg). MS (ESI) [M-H+]-=599.6 and 601.6.
  • 8
  • [ 351410-62-3 ]
  • 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoropyridin-2-ylamine [ No CAS ]
  • [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-yl]-(5-fluoro-2-methoxy-pyridin-3-ylmethyl)-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylsilane; trifluoroacetic acid; at 80℃; To 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-ylamine (173, 1 equivalent) and <strong>[351410-62-3]5-fluoro-2-methoxy-pyridine-3-carbaldehyde</strong> (37, 1 equivalent), triethylsilane (4 equivalents) and trifluoroacetic acid (4 equivalents) are added. The reaction is stirred at 80 C. for several hours, then concentrated under vacuum. The resulting material is taken up in ethyl acetate and extracted with addition of aqueous potassium carbonate. The organic layer is concentrated under vacuum, then triturated with dichloromethane to provide the desired compound.
  • 9
  • [ 351410-62-3 ]
  • [ 1196662-32-4 ]
  • 10
  • [ 351410-62-3 ]
  • {6-[(5-fluoro-2-methoxypyridin-3-ylmethyl)amino]pyridin-3-yl}methanol [ No CAS ]
  • 11
  • [ 351410-62-3 ]
  • 6-[(5-fluoro-2-methoxypyridin-3-ylmethyl)amino]pyridine-3-carbaldehyde [ No CAS ]
  • 12
  • [ 351410-62-3 ]
  • 5-fluoro-N-[6-fluoro-5-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-yl]-2-methoxynicotinamide [ No CAS ]
  • 13
  • [ 351410-62-3 ]
  • 5-fluoro-2-methoxynicotinoyl chloride [ No CAS ]
  • 14
  • [ 351410-62-3 ]
  • (5-fluoro-2-methoxypyridin-3-ylmethyl){6-fluoro-5-[5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl]pyridin-2-yl}amine [ No CAS ]
  • 15
  • [ 351410-62-3 ]
  • 4-[4-(1-benzenesulfonyl-3-{2-fluoro-6-[(5-fluoro-2-methoxy-pyridin-3-ylmethyl)amino]pyridin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
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; ;