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

C34H42F2N2O4 — CID 159293341

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

(3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid (PubChem CID 159293341) has the molecular formula C34H42F2N2O4 and a molecular weight of 580.72 g/mol. Its IUPAC name is (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 159293341
• Molecular Formula: C34H42F2N2O4
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.31
• IUPAC Name: (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cc(-c2c(C)cccc2C)cc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCN(C)C)cc(F)c2=O)c1F
• InChI: InChI=1S/C34H42F2N2O4/c1-20(2)13-29(38-19-24(11-12-37(6)7)15-28(35)34(38)42)30(39)17-25(18-31(40)41)27-16-26(14-23(5)33(27)36)32-21(3)9-8-10-22(32)4/h8-10,14-16,19-20,25,29H,11-13,17-18H2,1-7H3,(H,40,41)/t25-,29?/m0/s1
• InChIKey: WQSBZMWNCVWKJK-GMMLNUAGSA-N
• XLogP: 6.63
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid (CID 159293341) is (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid.

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

The canonical SMILES for (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid is Cc1cc(-c2c(C)cccc2C)cc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCN(C)C)cc(F)c2=O)c1F.

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

The InChIKey is WQSBZMWNCVWKJK-GMMLNUAGSA-N. The full InChI is InChI=1S/C34H42F2N2O4/c1-20(2)13-29(38-19-24(11-12-37(6)7)15-28(35)34(38)42)30(39)17-25(18-31(40)41)27-16-26(14-23(5)33(27)36)32-21(3)9-8-10-22(32)4/h8-10,14-16,19-20,25,29H,11-13,17-18H2,1-7H3,(H,40,41)/t25-,29?/m0/s1.

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

(3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid has a molecular weight of 580.72 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 159293341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).