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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCc1cc(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
InChIInChI=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)
InChIKeyVBOAHMTXTCBTDQ-UHFFFAOYSA-N
MW634.81 g/mol
LogP7.78
Rot. Bonds14

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 CID164956480
Molecular FormulaC38H48F2N2O4
Molecular Weight634.81 g/mol
Exact Mass634.36
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
SMILESCc1cc(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
InChIInChI=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)
InChIKeyVBOAHMTXTCBTDQ-UHFFFAOYSA-N
XLogP7.78
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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).

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