N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide

C26H28FN5O2 — CID 126738954

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide (PubChem CID 126738954) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide
• PubChem CID: 126738954
• Molecular Formula: C26H28FN5O2
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.22
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCCC4=O)cnc23)C1
• InChI: InChI=1S/C26H28FN5O2/c1-15-9-16(11-17(28)10-15)19-6-7-29-14-23(19)31-26(34)20-4-5-22(27)21-12-18(13-30-25(20)21)32-8-2-3-24(32)33/h4-7,12-17H,2-3,8-11,28H2,1H3,(H,31,34)/t15-,16+,17-/m0/s1
• InChIKey: UBLDFROCHVBOLM-BBWFWOEESA-N
• XLogP: 4.38
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.38
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-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide (CID 126738954) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-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-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCCC4=O)cnc23)C1.

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

The InChIKey is UBLDFROCHVBOLM-BBWFWOEESA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-15-9-16(11-17(28)10-15)19-6-7-29-14-23(19)31-26(34)20-4-5-22(27)21-12-18(13-30-25(20)21)32-8-2-3-24(32)33/h4-7,12-17H,2-3,8-11,28H2,1H3,(H,31,34)/t15-,16+,17-/m0/s1.

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.38, 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-(2-oxopyrrolidin-1-yl)quinoline-8-carboxamide is sourced from PubChem (CID 126738954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).