(3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid

C38H48F2N2O4 — CID 164956480

About (3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid

(3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid (PubChem CID 164956480) has the molecular formula C38H48F2N2O4 and a molecular weight of 634.81 g/mol. Its IUPAC name is (3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 164956480
• Molecular Formula: C38H48F2N2O4
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.36
• IUPAC Name: (3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cc(C)c(-c2cc(C)c(F)c(C(CC(=O)O)CC(=O)C(CC(C)C)n3cc(CCCN4CCC4)c(C)cc3=O)c2F)c(C)c1
• InChI: InChI=1S/C38H48F2N2O4/c1-22(2)14-31(42-21-28(24(4)18-33(42)44)10-8-11-41-12-9-13-41)32(43)19-29(20-34(45)46)36-37(39)27(7)17-30(38(36)40)35-25(5)15-23(3)16-26(35)6/h15-18,21-22,29,31H,8-14,19-20H2,1-7H3,(H,45,46)
• InChIKey: VBOAHMTXTCBTDQ-UHFFFAOYSA-N
• XLogP: 7.78
• 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	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid (CID 164956480) is (3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid.

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

The canonical SMILES for (3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid is Cc1cc(C)c(-c2cc(C)c(F)c(C(CC(=O)O)CC(=O)C(CC(C)C)n3cc(CCCN4CCC4)c(C)cc3=O)c2F)c(C)c1.

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

The InChIKey is VBOAHMTXTCBTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F2N2O4/c1-22(2)14-31(42-21-28(24(4)18-33(42)44)10-8-11-41-12-9-13-41)32(43)19-29(20-34(45)46)36-37(39)27(7)17-30(38(36)40)35-25(5)15-23(3)16-26(35)6/h15-18,21-22,29,31H,8-14,19-20H2,1-7H3,(H,45,46).

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

(3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid has a molecular weight of 634.81 g/mol, XLogP of 7.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 164956480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).