3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid

C38H37F6N3O4 — CID 176788910

About 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid

3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 176788910) has the molecular formula C38H37F6N3O4 and a molecular weight of 713.72 g/mol. Its IUPAC name is 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
• PubChem CID: 176788910
• Molecular Formula: C38H37F6N3O4
• Molecular Weight: 713.72 g/mol
• Exact Mass: 713.27
• IUPAC Name: 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
• SMILES: C#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CC(C#C)C3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C38H37F6N3O4/c1-7-23-17-46(18-23)10-9-25-19-47(31(48)15-28(25)38(42,43)44)30(11-20(3)4)37(51)45-29(16-32(49)50)34-35(40)24(8-2)14-27(36(34)41)33-21(5)12-26(39)13-22(33)6/h1-2,12-15,19-20,23,29-30H,9-11,16-18H2,3-6H3,(H,45,51)(H,49,50)
• InChIKey: RFBQTOFGBCOVTL-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.72
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?

The IUPAC name of 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (CID 176788910) is 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid.

What is the SMILES notation for 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?

The canonical SMILES for 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid is C#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CC(C#C)C3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?

The InChIKey is RFBQTOFGBCOVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F6N3O4/c1-7-23-17-46(18-23)10-9-25-19-47(31(48)15-28(25)38(42,43)44)30(11-20(3)4)37(51)45-29(16-32(49)50)34-35(40)24(8-2)14-27(36(34)41)33-21(5)12-26(39)13-22(33)6/h1-2,12-15,19-20,23,29-30H,9-11,16-18H2,3-6H3,(H,45,51)(H,49,50).

What are the key properties of 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?

3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 713.72 g/mol, XLogP of 6.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[2-(3-ethynylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 176788910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).