N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide

C26H27F3N4O2 — CID 70654904

About N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70654904) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 70654904
• Molecular Formula: C26H27F3N4O2
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.21
• IUPAC Name: N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc([C@H](C)O)cc3F)n2)C1
• InChI: InChI=1S/C26H27F3N4O2/c1-13-7-16(9-17(30)8-13)18-5-6-31-12-23(18)33-26(35)22-4-3-19(27)25(32-22)24-20(28)10-15(14(2)34)11-21(24)29/h3-6,10-14,16-17,34H,7-9,30H2,1-2H3,(H,33,35)/t13-,14-,16+,17+/m0/s1
• InChIKey: OECBXFGYJGZLNP-XJNFMUPTSA-N
• XLogP: 5.10
• TPSA: 101.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide (CID 70654904) is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc([C@H](C)O)cc3F)n2)C1.

What is the InChIKey of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is OECBXFGYJGZLNP-XJNFMUPTSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-13-7-16(9-17(30)8-13)18-5-6-31-12-23(18)33-26(35)22-4-3-19(27)25(32-22)24-20(28)10-15(14(2)34)11-21(24)29/h3-6,10-14,16-17,34H,7-9,30H2,1-2H3,(H,33,35)/t13-,14-,16+,17+/m0/s1.

What are the key properties of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide?

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 484.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).