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

C27H27F3N4O3 — CID 70655503

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

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70655503) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yloxy)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-(oxetan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 70655503
• Molecular Formula: C27H27F3N4O3
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4COC4)cc3F)n2)C1
• InChI: InChI=1S/C27H27F3N4O3/c1-14-6-15(8-16(31)7-14)19-4-5-32-11-24(19)34-27(35)23-3-2-20(28)26(33-23)25-21(29)9-17(10-22(25)30)37-18-12-36-13-18/h2-5,9-11,14-16,18H,6-8,12-13,31H2,1H3,(H,34,35)/t14-,15+,16+/m0/s1
• InChIKey: ZQCAUBMRQONSTC-ARFHVFGLSA-N
• XLogP: 4.82
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(oxetan-3-yloxy)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-(oxetan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide (CID 70655503) is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yloxy)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-(oxetan-3-yloxy)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-(oxetan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4COC4)cc3F)n2)C1.

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

The InChIKey is ZQCAUBMRQONSTC-ARFHVFGLSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-14-6-15(8-16(31)7-14)19-4-5-32-11-24(19)34-27(35)23-3-2-20(28)26(33-23)25-21(29)9-17(10-22(25)30)37-18-12-36-13-18/h2-5,9-11,14-16,18H,6-8,12-13,31H2,1H3,(H,34,35)/t14-,15+,16+/m0/s1.

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

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(oxetan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70655503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).