(3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid

C38H48F2N2O5 — CID 160529470

About (3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid

(3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid (PubChem CID 160529470) has the molecular formula C38H48F2N2O5 and a molecular weight of 650.81 g/mol. Its IUPAC name is (3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 160529470
• Molecular Formula: C38H48F2N2O5
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.35
• IUPAC Name: (3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
• SMILES: COC1CN(CCc2cn(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c3cc(-c4c(C)cc(C)cc4C)cc(C)c3F)c(=O)c(F)c2C)C1
• InChI: InChI=1S/C38H48F2N2O5/c1-21(2)11-32(42-18-27(26(7)37(40)38(42)46)9-10-41-19-30(20-41)47-8)33(43)16-28(17-34(44)45)31-15-29(14-25(6)36(31)39)35-23(4)12-22(3)13-24(35)5/h12-15,18,21,28,30,32H,9-11,16-17,19-20H2,1-8H3,(H,44,45)/t28-,32?/m0/s1
• InChIKey: XLHUYOXFFRKJQA-MLAKCTNMSA-N
• XLogP: 7.01
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid (CID 160529470) is (3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid.

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

The canonical SMILES for (3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid is COC1CN(CCc2cn(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c3cc(-c4c(C)cc(C)cc4C)cc(C)c3F)c(=O)c(F)c2C)C1.

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

The InChIKey is XLHUYOXFFRKJQA-MLAKCTNMSA-N. The full InChI is InChI=1S/C38H48F2N2O5/c1-21(2)11-32(42-18-27(26(7)37(40)38(42)46)9-10-41-19-30(20-41)47-8)33(43)16-28(17-34(44)45)31-15-29(14-25(6)36(31)39)35-23(4)12-22(3)13-24(35)5/h12-15,18,21,28,30,32H,9-11,16-17,19-20H2,1-8H3,(H,44,45)/t28-,32?/m0/s1.

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

(3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid has a molecular weight of 650.81 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[3-fluoro-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 160529470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).