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

C25H29F3N4O2 — CID 134202975

IUPAC2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc([C@]34C[C@H]3CN(CC(F)(F)F)C4)cc2)cc1C(=O)NC1CCC(O)CC1
InChIInChI=1S/C25H29F3N4O2/c26-25(27,28)14-32-12-18-10-24(18,13-32)17-3-1-15(2-4-17)16-9-21(22(29)30-11-16)23(34)31-19-5-7-20(33)8-6-19/h1-4,9,11,18-20,33H,5-8,10,12-14H2,(H2,29,30)(H,31,34)/t18-,19?,20?,24+/m0/s1
InChIKeyNNGJBTGAVCLGTM-OQPAAOSLSA-N
MW474.53 g/mol
LogP3.50
Rot. Bonds5

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

2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 134202975) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
PubChem CID134202975
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc([C@]34C[C@H]3CN(CC(F)(F)F)C4)cc2)cc1C(=O)NC1CCC(O)CC1
InChIInChI=1S/C25H29F3N4O2/c26-25(27,28)14-32-12-18-10-24(18,13-32)17-3-1-15(2-4-17)16-9-21(22(29)30-11-16)23(34)31-19-5-7-20(33)8-6-19/h1-4,9,11,18-20,33H,5-8,10,12-14H2,(H2,29,30)(H,31,34)/t18-,19?,20?,24+/m0/s1
InChIKeyNNGJBTGAVCLGTM-OQPAAOSLSA-N
XLogP3.50
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]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
8-amino-2-(4-hydroxycyclohexyl)-5-[4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 168288427
(S)-4-(2-amino-5-(piperidin-4-yl)pyridin-3-yl)-2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 118045198
4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045442
4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045578
4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045801
4-[2-amino-5-[(3S)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046227
US10710980, Example 11
CID 134202890

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (CID 134202975) is 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is Nc1ncc(-c2ccc([C@]34C[C@H]3CN(CC(F)(F)F)C4)cc2)cc1C(=O)NC1CCC(O)CC1.
What is the InChIKey of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is NNGJBTGAVCLGTM-OQPAAOSLSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c26-25(27,28)14-32-12-18-10-24(18,13-32)17-3-1-15(2-4-17)16-9-21(22(29)30-11-16)23(34)31-19-5-7-20(33)8-6-19/h1-4,9,11,18-20,33H,5-8,10,12-14H2,(H2,29,30)(H,31,34)/t18-,19?,20?,24+/m0/s1.
What are the key properties of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 134202975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).