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

C38H48F2N2O4 — CID 165047664

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

(3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid (PubChem CID 165047664) has the molecular formula C38H48F2N2O4 and a molecular weight of 634.81 g/mol. Its IUPAC name is (3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 165047664
• Molecular Formula: C38H48F2N2O4
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.36
• IUPAC Name: (3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cc(-c2c(C)cc(C3CC3)cc2C)cc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C)c(F)c2=O)c1F
• InChI: InChI=1S/C38H48F2N2O4/c1-21(2)13-32(42-20-27(11-12-41(7)8)25(6)37(40)38(42)46)33(43)18-29(19-34(44)45)31-17-30(16-24(5)36(31)39)35-22(3)14-28(15-23(35)4)26-9-10-26/h14-17,20-21,26,29,32H,9-13,18-19H2,1-8H3,(H,44,45)/t29-,32?/m0/s1
• InChIKey: IYNKEOZCORKUHL-QGFKTNLFSA-N
• XLogP: 7.81
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid (CID 165047664) is (3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid.

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

The canonical SMILES for (3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid is Cc1cc(-c2c(C)cc(C3CC3)cc2C)cc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C)c(F)c2=O)c1F.

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

The InChIKey is IYNKEOZCORKUHL-QGFKTNLFSA-N. The full InChI is InChI=1S/C38H48F2N2O4/c1-21(2)13-32(42-20-27(11-12-41(7)8)25(6)37(40)38(42)46)33(43)18-29(19-34(44)45)31-17-30(16-24(5)36(31)39)35-22(3)14-28(15-23(35)4)26-9-10-26/h14-17,20-21,26,29,32H,9-13,18-19H2,1-8H3,(H,44,45)/t29-,32?/m0/s1.

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

(3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid has a molecular weight of 634.81 g/mol, XLogP of 7.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(4-cyclopropyl-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 165047664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).