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

C25H33FN4O2 — CID 134202971

IUPAC2-amino-5-[2-fluoro-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)c1
InChIInChI=1S/C25H33FN4O2/c1-16-4-3-11-30(16)15-17-5-6-20(22(26)12-17)18-13-21(23(27)28-14-18)24(31)29-19-7-9-25(2,32)10-8-19/h5-6,12-14,16,19,32H,3-4,7-11,15H2,1-2H3,(H2,27,28)(H,29,31)/t16-,19?,25?/m1/s1
InChIKeyXASOXDFSRMCVGS-GCTCLWNGSA-N
MW440.56 g/mol
LogP3.88
Rot. Bonds5

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

2-amino-5-[2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide (PubChem CID 134202971) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-amino-5-[2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide
PubChem CID134202971
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name2-amino-5-[2-fluoro-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)c1
InChIInChI=1S/C25H33FN4O2/c1-16-4-3-11-30(16)15-17-5-6-20(22(26)12-17)18-13-21(23(27)28-14-18)24(31)29-19-7-9-25(2,32)10-8-19/h5-6,12-14,16,19,32H,3-4,7-11,15H2,1-2H3,(H2,27,28)(H,29,31)/t16-,19?,25?/m1/s1
InChIKeyXASOXDFSRMCVGS-GCTCLWNGSA-N
XLogP3.88
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Zilurgisertib
CID 138628908
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-phenylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 22988111
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide (CID 134202971) is 2-amino-5-[2-fluoro-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-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-fluoro-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)c1.
What is the InChIKey of 2-amino-5-[2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide?
The InChIKey is XASOXDFSRMCVGS-GCTCLWNGSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-16-4-3-11-30(16)15-17-5-6-20(22(26)12-17)18-13-21(23(27)28-14-18)24(31)29-19-7-9-25(2,32)10-8-19/h5-6,12-14,16,19,32H,3-4,7-11,15H2,1-2H3,(H2,27,28)(H,29,31)/t16-,19?,25?/m1/s1.
What are the key properties of 2-amino-5-[2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide?
2-amino-5-[2-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 3.88, 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-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyridine-3-carboxamide is sourced from PubChem (CID 134202971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).