N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide

C28H34FN5O — CID 126739028

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide (PubChem CID 126739028) has the molecular formula C28H34FN5O and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide
• PubChem CID: 126739028
• Molecular Formula: C28H34FN5O
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.27
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCC[C@@H](C)C4)cnc23)C1
• InChI: InChI=1S/C28H34FN5O/c1-17-4-3-9-34(16-17)21-13-24-25(29)6-5-23(27(24)32-14-21)28(35)33-26-15-31-8-7-22(26)19-10-18(2)11-20(30)12-19/h5-8,13-15,17-20H,3-4,9-12,16,30H2,1-2H3,(H,33,35)/t17-,18+,19-,20+/m1/s1
• InChIKey: BHVZVDKVUSRKQL-WCIQWLHISA-N
• XLogP: 5.49
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.49
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]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide (CID 126739028) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide.

What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCC[C@@H](C)C4)cnc23)C1.

What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide?

The InChIKey is BHVZVDKVUSRKQL-WCIQWLHISA-N. The full InChI is InChI=1S/C28H34FN5O/c1-17-4-3-9-34(16-17)21-13-24-25(29)6-5-23(27(24)32-14-21)28(35)33-26-15-31-8-7-22(26)19-10-18(2)11-20(30)12-19/h5-8,13-15,17-20H,3-4,9-12,16,30H2,1-2H3,(H,33,35)/t17-,18+,19-,20+/m1/s1.

What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide?

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 5.49, 4 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]-5-fluoro-3-[(3R)-3-methylpiperidin-1-yl]quinoline-8-carboxamide is sourced from PubChem (CID 126739028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).