(3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid

C39H41F6N3O4 — CID 176790035

About (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid

(3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 176790035) has the molecular formula C39H41F6N3O4 and a molecular weight of 729.76 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
• PubChem CID: 176790035
• Molecular Formula: C39H41F6N3O4
• Molecular Weight: 729.76 g/mol
• Exact Mass: 729.30
• IUPAC Name: (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
• SMILES: C#Cc1cc(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCC4(CC4)C3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C
• InChI: InChI=1S/C39H41F6N3O4/c1-6-24-16-28(41)35(36(42)34(24)33-22(4)14-26(40)15-23(33)5)29(18-32(50)51)46-37(52)30(13-21(2)3)48-19-25(27(17-31(48)49)39(43,44)45)7-11-47-12-10-38(20-47)8-9-38/h1,14-17,19,21,29-30H,7-13,18,20H2,2-5H3,(H,46,52)(H,50,51)/t29-,30-/m0/s1
• InChIKey: VTYVPIJFUQVUGD-KYJUHHDHSA-N
• XLogP: 7.50
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.76
LogP ≤ 5	7.50
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 (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (CID 176790035) is (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid is C#Cc1cc(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCC4(CC4)C3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C.

What is the InChIKey of (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?

The InChIKey is VTYVPIJFUQVUGD-KYJUHHDHSA-N. The full InChI is InChI=1S/C39H41F6N3O4/c1-6-24-16-28(41)35(36(42)34(24)33-22(4)14-26(40)15-23(33)5)29(18-32(50)51)46-37(52)30(13-21(2)3)48-19-25(27(17-31(48)49)39(43,44)45)7-11-47-12-10-38(20-47)8-9-38/h1,14-17,19,21,29-30H,7-13,18,20H2,2-5H3,(H,46,52)(H,50,51)/t29-,30-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?

(3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 729.76 g/mol, XLogP of 7.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[5-[2-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 176790035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).