2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

C38H36F2N8O3 — CID 90747062

IUPAC2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cc2cnc3[nH]nc(N(C)C4CCNCC4)c3c2Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3)cc2F)cc1
InChIInChI=1S/C38H36F2N8O3/c1-48(28-15-18-41-19-16-28)37-33-34(24(22-43-36(33)46-47-37)20-23-5-12-29(50-2)13-6-23)51-32-14-11-27(21-31(32)40)44-35-30(4-3-17-42-35)38(49)45-26-9-7-25(39)8-10-26/h3-14,17,21-22,28,41H,15-16,18-20H2,1-2H3,(H,42,44)(H,45,49)(H,43,46,47)
InChIKeyHHIBGICIOTVUEC-UHFFFAOYSA-N
MW690.76 g/mol
LogP7.21
Rot. Bonds11

About 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 90747062) has the molecular formula C38H36F2N8O3 and a molecular weight of 690.76 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID90747062
Molecular FormulaC38H36F2N8O3
Molecular Weight690.76 g/mol
Exact Mass690.29
IUPAC Name2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cc2cnc3[nH]nc(N(C)C4CCNCC4)c3c2Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3)cc2F)cc1
InChIInChI=1S/C38H36F2N8O3/c1-48(28-15-18-41-19-16-28)37-33-34(24(22-43-36(33)46-47-37)20-23-5-12-29(50-2)13-6-23)51-32-14-11-27(21-31(32)40)44-35-30(4-3-17-42-35)38(49)45-26-9-7-25(39)8-10-26/h3-14,17,21-22,28,41H,15-16,18-20H2,1-2H3,(H,42,44)(H,45,49)(H,43,46,47)
InChIKeyHHIBGICIOTVUEC-UHFFFAOYSA-N
XLogP7.21
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide with MolForge

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Related Compounds

TAM&Met-IN-1
CID 146425949
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90643911
4-(4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(2,4-difluorophenyl)nicotinamide
CID 16223006
2-(4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(2,4-difluorophenyl)nicotinamide
CID 16223008
2-(4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-o-tolylnicotinamide
CID 16223116
2-(4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(2-(2-hydroxyethyl)phenyl)nicotinamide
CID 16223221
2-(4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(5-fluoropyridin-2-yl)nicotinamide
CID 16223223
2-(4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(4-fluorophenyl)-N-methylnicotinamide
CID 16223313
2-(4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(2,4-difluorophenyl)-6-methylnicotinamide
CID 16223315
N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44529362
Ret-IN-16
CID 146556121
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy]benzamide
CID 146556122

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 90747062) is 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is COc1ccc(Cc2cnc3[nH]nc(N(C)C4CCNCC4)c3c2Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is HHIBGICIOTVUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N8O3/c1-48(28-15-18-41-19-16-28)37-33-34(24(22-43-36(33)46-47-37)20-23-5-12-29(50-2)13-6-23)51-32-14-11-27(21-31(32)40)44-35-30(4-3-17-42-35)38(49)45-26-9-7-25(39)8-10-26/h3-14,17,21-22,28,41H,15-16,18-20H2,1-2H3,(H,42,44)(H,45,49)(H,43,46,47).
What are the key properties of 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 690.76 g/mol, XLogP of 7.21, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 90747062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).