2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide

C25H32F2N4O2 — CID 134202977

IUPAC2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide
SMILESC[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c(C(=O)NC3CCC(C)(O)CC3)c2)c(F)c1F
InChIInChI=1S/C25H32F2N4O2/c1-15-4-3-11-31(15)14-16-5-6-19(22(27)21(16)26)17-12-20(23(28)29-13-17)24(32)30-18-7-9-25(2,33)10-8-18/h5-6,12-13,15,18,33H,3-4,7-11,14H2,1-2H3,(H2,28,29)(H,30,32)/t15-,18?,25?/m1/s1
InChIKeyMCKAROVXYQRNGJ-NKXMHUCHSA-N
MW458.55 g/mol
LogP4.02
Rot. Bonds5

About 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide

2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide (PubChem CID 134202977) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide
PubChem CID134202977
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide
SMILESC[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c(C(=O)NC3CCC(C)(O)CC3)c2)c(F)c1F
InChIInChI=1S/C25H32F2N4O2/c1-15-4-3-11-31(15)14-16-5-6-19(22(27)21(16)26)17-12-20(23(28)29-13-17)24(32)30-18-7-9-25(2,33)10-8-18/h5-6,12-13,15,18,33H,3-4,7-11,14H2,1-2H3,(H2,28,29)(H,30,32)/t15-,18?,25?/m1/s1
InChIKeyMCKAROVXYQRNGJ-NKXMHUCHSA-N
XLogP4.02
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Zilurgisertib
CID 138628908
US10710980, Example 46
CID 134203023
8-amino-2-cyclohexyl-5-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 168271795
8-amino-2-cyclohexyl-5-[4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 168273934
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
4-amino-2-cyclohexyl-7-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 168280618
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
8-amino-5-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylcyclohexyl)-3,4-dihydro-2,7-naphthyridin-1-one
CID 168296388
8-amino-2-(4-methylcyclohexyl)-5-[4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 168296398
4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045442

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide (CID 134202977) is 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide is C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c(C(=O)NC3CCC(C)(O)CC3)c2)c(F)c1F.
What is the InChIKey of 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide?
The InChIKey is MCKAROVXYQRNGJ-NKXMHUCHSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-15-4-3-11-31(15)14-16-5-6-19(22(27)21(16)26)17-12-20(23(28)29-13-17)24(32)30-18-7-9-25(2,33)10-8-18/h5-6,12-13,15,18,33H,3-4,7-11,14H2,1-2H3,(H2,28,29)(H,30,32)/t15-,18?,25?/m1/s1.
What are the key properties of 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide?
2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide has a molecular weight of 458.55 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2,3-difluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide is sourced from PubChem (CID 134202977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).