2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide

C31H38F2N4O2 — CID 134202951

IUPAC2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc([C@]34C[C@H]3CN(C3CCC(F)(F)CC3)C4)cc2)cc1C(=O)NC12CCC(O)(CC1)CC2
InChIInChI=1S/C31H38F2N4O2/c32-31(33)7-5-24(6-8-31)37-18-23-16-30(23,19-37)22-3-1-20(2-4-22)21-15-25(26(34)35-17-21)27(38)36-28-9-12-29(39,13-10-28)14-11-28/h1-4,15,17,23-24,39H,5-14,16,18-19H2,(H2,34,35)(H,36,38)/t23-,28?,29?,30+/m0/s1
InChIKeyRQXROVVCXFAAOM-GXLPGVSKSA-N
MW536.67 g/mol
LogP5.05
Rot. Bonds5

About 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide

2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide (PubChem CID 134202951) has the molecular formula C31H38F2N4O2 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
PubChem CID134202951
Molecular FormulaC31H38F2N4O2
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Name2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc([C@]34C[C@H]3CN(C3CCC(F)(F)CC3)C4)cc2)cc1C(=O)NC12CCC(O)(CC1)CC2
InChIInChI=1S/C31H38F2N4O2/c32-31(33)7-5-24(6-8-31)37-18-23-16-30(23,19-37)22-3-1-20(2-4-22)21-15-25(26(34)35-17-21)27(38)36-28-9-12-29(39,13-10-28)14-11-28/h1-4,15,17,23-24,39H,5-14,16,18-19H2,(H2,34,35)(H,36,38)/t23-,28?,29?,30+/m0/s1
InChIKeyRQXROVVCXFAAOM-GXLPGVSKSA-N
XLogP5.05
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide with MolForge

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Related Compounds

Zilurgisertib
CID 138628908
US10710980, Example 46
CID 134203023
8-amino-2-(4-hydroxy-4-methylcyclohexyl)-5-[4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 168279063
8-amino-5-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-(4-hydroxy-4-methylcyclohexyl)-3,4-dihydro-2,7-naphthyridin-1-one
CID 168282578
8-amino-5-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-(4-hydroxycyclohexyl)-3,4-dihydro-2,7-naphthyridin-1-one
CID 168284508
US10710980, Example 11
CID 134202890
US10710980, Example 50
CID 134202900
US10710980, Example 66
CID 134202907
US10710980, Example 56
CID 134202971
US10710980, Example 67
CID 134202975
US10710980, Example 74
CID 134202977
US10710980, Example 73
CID 134202979

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide (CID 134202951) is 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide is Nc1ncc(-c2ccc([C@]34C[C@H]3CN(C3CCC(F)(F)CC3)C4)cc2)cc1C(=O)NC12CCC(O)(CC1)CC2.
What is the InChIKey of 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide?
The InChIKey is RQXROVVCXFAAOM-GXLPGVSKSA-N. The full InChI is InChI=1S/C31H38F2N4O2/c32-31(33)7-5-24(6-8-31)37-18-23-16-30(23,19-37)22-3-1-20(2-4-22)21-15-25(26(34)35-17-21)27(38)36-28-9-12-29(39,13-10-28)14-11-28/h1-4,15,17,23-24,39H,5-14,16,18-19H2,(H2,34,35)(H,36,38)/t23-,28?,29?,30+/m0/s1.
What are the key properties of 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide?
2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide is sourced from PubChem (CID 134202951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).