N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide

C25H27FN4O2 — CID 59226425

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)n2)c1
InChIInChI=1S/C25H27FN4O2/c1-14-6-7-19(26)18(10-14)21-4-3-5-22(29-21)25(32)30-23-13-28-9-8-17(23)16-11-15(2)24(31)20(27)12-16/h3-10,13,15-16,20,24,31H,11-12,27H2,1-2H3,(H,30,32)/t15-,16+,20+,24-/m0/s1
InChIKeyBGFPXHMHXQXNPY-JCRNEGGVSA-N
MW434.52 g/mol
LogP4.05
Rot. Bonds4

About N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide (PubChem CID 59226425) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
PubChem CID59226425
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)n2)c1
InChIInChI=1S/C25H27FN4O2/c1-14-6-7-19(26)18(10-14)21-4-3-5-22(29-21)25(32)30-23-13-28-9-8-17(23)16-11-15(2)24(31)20(27)12-16/h3-10,13,15-16,20,24,31H,11-12,27H2,1-2H3,(H,30,32)/t15-,16+,20+,24-/m0/s1
InChIKeyBGFPXHMHXQXNPY-JCRNEGGVSA-N
XLogP4.05
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide (CID 59226425) is N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide is Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)n2)c1.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
The InChIKey is BGFPXHMHXQXNPY-JCRNEGGVSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-14-6-7-19(26)18(10-14)21-4-3-5-22(29-21)25(32)30-23-13-28-9-8-17(23)16-11-15(2)24(31)20(27)12-16/h3-10,13,15-16,20,24,31H,11-12,27H2,1-2H3,(H,30,32)/t15-,16+,20+,24-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 59226425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).