(3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid

C35H40F4N2O4 — CID 160761611

About (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid

(3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid (PubChem CID 160761611) has the molecular formula C35H40F4N2O4 and a molecular weight of 628.71 g/mol. Its IUPAC name is (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 160761611
• Molecular Formula: C35H40F4N2O4
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.29
• IUPAC Name: (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCN3CC(F)C3)cc(F)c2=O)c1F
• InChI: InChI=1S/C35H40F4N2O4/c1-19(2)8-30(41-16-23(12-29(38)35(41)45)6-7-40-17-27(37)18-40)31(42)14-24(15-32(43)44)28-13-25(9-22(5)34(28)39)33-20(3)10-26(36)11-21(33)4/h9-13,16,19,24,27,30H,6-8,14-15,17-18H2,1-5H3,(H,43,44)/t24-,30?/m0/s1
• InChIKey: TWQXLOFIXKPEEN-YJJLJQPASA-N
• XLogP: 6.86
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid?

The IUPAC name of (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid (CID 160761611) is (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid.

What is the SMILES notation for (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid?

The canonical SMILES for (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid is Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCN3CC(F)C3)cc(F)c2=O)c1F.

What is the InChIKey of (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid?

The InChIKey is TWQXLOFIXKPEEN-YJJLJQPASA-N. The full InChI is InChI=1S/C35H40F4N2O4/c1-19(2)8-30(41-16-23(12-29(38)35(41)45)6-7-40-17-27(37)18-40)31(42)14-24(15-32(43)44)28-13-25(9-22(5)34(28)39)33-20(3)10-26(36)11-21(33)4/h9-13,16,19,24,27,30H,6-8,14-15,17-18H2,1-5H3,(H,43,44)/t24-,30?/m0/s1.

What are the key properties of (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid?

(3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid has a molecular weight of 628.71 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 160761611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).