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

C25H31FN4O2 — CID 134202890

IUPAC2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc([C@]34C[C@H]3CN(CCF)C4)cc2)cc1C(=O)NC1CCC(O)CC1
InChIInChI=1S/C25H31FN4O2/c26-9-10-30-14-19-12-25(19,15-30)18-3-1-16(2-4-18)17-11-22(23(27)28-13-17)24(32)29-20-5-7-21(31)8-6-20/h1-4,11,13,19-21,31H,5-10,12,14-15H2,(H2,27,28)(H,29,32)/t19-,20?,21?,25+/m0/s1
InChIKeyMOTRKLJWPDOTBN-CBXLAJNBSA-N
MW438.55 g/mol
LogP2.91
Rot. Bonds6

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

2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide (PubChem CID 134202890) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
PubChem CID134202890
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc([C@]34C[C@H]3CN(CCF)C4)cc2)cc1C(=O)NC1CCC(O)CC1
InChIInChI=1S/C25H31FN4O2/c26-9-10-30-14-19-12-25(19,15-30)18-3-1-16(2-4-18)17-11-22(23(27)28-13-17)24(32)29-20-5-7-21(31)8-6-20/h1-4,11,13,19-21,31H,5-10,12,14-15H2,(H2,27,28)(H,29,32)/t19-,20?,21?,25+/m0/s1
InChIKeyMOTRKLJWPDOTBN-CBXLAJNBSA-N
XLogP2.91
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)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-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 118045776
4-(2-amino-5-(1-methyl-2-oxopiperidin-4-yl)pyridin-3-yl)-2-fluoro-N-((R)-1-phenylethyl)benzamide
CID 118045777
4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045801
methyl 3-[6-amino-5-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 118045812

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide (CID 134202890) is 2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide is Nc1ncc(-c2ccc([C@]34C[C@H]3CN(CCF)C4)cc2)cc1C(=O)NC1CCC(O)CC1.
What is the InChIKey of 2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?
The InChIKey is MOTRKLJWPDOTBN-CBXLAJNBSA-N. The full InChI is InChI=1S/C25H31FN4O2/c26-9-10-30-14-19-12-25(19,15-30)18-3-1-16(2-4-18)17-11-22(23(27)28-13-17)24(32)29-20-5-7-21(31)8-6-20/h1-4,11,13,19-21,31H,5-10,12,14-15H2,(H2,27,28)(H,29,32)/t19-,20?,21?,25+/m0/s1.
What are the key properties of 2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?
2-amino-5-[4-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 2.91, 6 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-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide is sourced from PubChem (CID 134202890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).