N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide

C28H32F3N5O — CID 126739081

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide (PubChem CID 126739081) has the molecular formula C28H32F3N5O and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide
• PubChem CID: 126739081
• Molecular Formula: C28H32F3N5O
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.26
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCCCC4C(F)F)cnc23)C1
• InChI: InChI=1S/C28H32F3N5O/c1-16-10-17(12-18(32)11-16)20-7-8-33-15-24(20)35-28(37)21-5-6-23(29)22-13-19(14-34-26(21)22)36-9-3-2-4-25(36)27(30)31/h5-8,13-18,25,27H,2-4,9-12,32H2,1H3,(H,35,37)/t16-,17+,18-,25?/m0/s1
• InChIKey: WJTRFOPRVLWAHN-YYEVGLEJSA-N
• XLogP: 5.88
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide (CID 126739081) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide.

What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCCCC4C(F)F)cnc23)C1.

What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide?

The InChIKey is WJTRFOPRVLWAHN-YYEVGLEJSA-N. The full InChI is InChI=1S/C28H32F3N5O/c1-16-10-17(12-18(32)11-16)20-7-8-33-15-24(20)35-28(37)21-5-6-23(29)22-13-19(14-34-26(21)22)36-9-3-2-4-25(36)27(30)31/h5-8,13-18,25,27H,2-4,9-12,32H2,1H3,(H,35,37)/t16-,17+,18-,25?/m0/s1.

What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide?

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-3-[2-(difluoromethyl)piperidin-1-yl]-5-fluoroquinoline-8-carboxamide is sourced from PubChem (CID 126739081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).