N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide

C31H27F2N5O — CID 126739030

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide (PubChem CID 126739030) has the molecular formula C31H27F2N5O and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide
• PubChem CID: 126739030
• Molecular Formula: C31H27F2N5O
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.22
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(-c4cc(F)cc5cccnc45)cnc23)C1
• InChI: InChI=1S/C31H27F2N5O/c1-17-9-19(12-22(34)10-17)23-6-8-35-16-28(23)38-31(39)24-4-5-27(33)26-13-20(15-37-30(24)26)25-14-21(32)11-18-3-2-7-36-29(18)25/h2-8,11,13-17,19,22H,9-10,12,34H2,1H3,(H,38,39)/t17-,19+,22-/m0/s1
• InChIKey: XOQKZTUFTPIQFG-KPLVRAHFSA-N
• XLogP: 6.61
• TPSA: 93.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	6.61
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-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide (CID 126739030) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide.

What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(-c4cc(F)cc5cccnc45)cnc23)C1.

What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide?

The InChIKey is XOQKZTUFTPIQFG-KPLVRAHFSA-N. The full InChI is InChI=1S/C31H27F2N5O/c1-17-9-19(12-22(34)10-17)23-6-8-35-16-28(23)38-31(39)24-4-5-27(33)26-13-20(15-37-30(24)26)25-14-21(32)11-18-3-2-7-36-29(18)25/h2-8,11,13-17,19,22H,9-10,12,34H2,1H3,(H,38,39)/t17-,19+,22-/m0/s1.

What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide?

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 6.61, 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-(6-fluoroquinolin-8-yl)quinoline-8-carboxamide is sourced from PubChem (CID 126739030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).