2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide

C29H38N4O3 — CID 138628902

IUPAC2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
SMILESCC1(O)CCC(NC(=O)c2cc(-c3ccc([C@@]45C[C@@H]4CN(C4CCOCC4)C5)cc3)cnc2N)CC1
InChIInChI=1S/C29H38N4O3/c1-28(35)10-6-23(7-11-28)32-27(34)25-14-20(16-31-26(25)30)19-2-4-21(5-3-19)29-15-22(29)17-33(18-29)24-8-12-36-13-9-24/h2-5,14,16,22-24,35H,6-13,15,17-18H2,1H3,(H2,30,31)(H,32,34)/t22-,23?,28?,29+/m1/s1
InChIKeyJRWJZLHBSKAXJW-NKMZSFDQSA-N
MW490.65 g/mol
LogP3.51
Rot. Bonds5

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

2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 138628902) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
PubChem CID138628902
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
SMILESCC1(O)CCC(NC(=O)c2cc(-c3ccc([C@@]45C[C@@H]4CN(C4CCOCC4)C5)cc3)cnc2N)CC1
InChIInChI=1S/C29H38N4O3/c1-28(35)10-6-23(7-11-28)32-27(34)25-14-20(16-31-26(25)30)19-2-4-21(5-3-19)29-15-22(29)17-33(18-29)24-8-12-36-13-9-24/h2-5,14,16,22-24,35H,6-13,15,17-18H2,1H3,(H2,30,31)(H,32,34)/t22-,23?,28?,29+/m1/s1
InChIKeyJRWJZLHBSKAXJW-NKMZSFDQSA-N
XLogP3.51
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(1-methylsulfonylpiperidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 134202950
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 172689518
bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate
CID 138628909
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 134203046
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628954
2-amino-5-[4-[3-(2,2-difluoropropyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
CID 138628942
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628971
2-amino-N-(oxan-4-yl)-5-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridine-3-carboxamide
CID 169087569
2-amino-5-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 175443441
2-amino-N-cyclohexyl-5-[4-[1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]phenyl]pyridine-3-carboxamide;ethane
CID 145445440
5-(2-acetamido-4-pyridinyl)-2-amino-N-(oxan-4-yl)pyridine-3-carboxamide
CID 118249210
2-amino-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-5-[4-[(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628950

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (CID 138628902) is 2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is CC1(O)CCC(NC(=O)c2cc(-c3ccc([C@@]45C[C@@H]4CN(C4CCOCC4)C5)cc3)cnc2N)CC1.
What is the InChIKey of 2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is JRWJZLHBSKAXJW-NKMZSFDQSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-28(35)10-6-23(7-11-28)32-27(34)25-14-20(16-31-26(25)30)19-2-4-21(5-3-19)29-15-22(29)17-33(18-29)24-8-12-36-13-9-24/h2-5,14,16,22-24,35H,6-13,15,17-18H2,1H3,(H2,30,31)(H,32,34)/t22-,23?,28?,29+/m1/s1.
What are the key properties of 2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?
2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 138628902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).