3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid

C42H47F6N3O4 — CID 176788802

About 3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid

3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid (PubChem CID 176788802) has the molecular formula C42H47F6N3O4 and a molecular weight of 771.84 g/mol. Its IUPAC name is 3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
• PubChem CID: 176788802
• Molecular Formula: C42H47F6N3O4
• Molecular Weight: 771.84 g/mol
• Exact Mass: 771.35
• IUPAC Name: 3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
• SMILES: CC#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(C3CCN(C4CCCC4)CC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C42H47F6N3O4/c1-6-9-27-19-30(37-24(4)17-28(43)18-25(37)5)40(45)38(39(27)44)33(21-36(53)54)49-41(55)34(16-23(2)3)51-22-31(32(20-35(51)52)42(46,47)48)26-12-14-50(15-13-26)29-10-7-8-11-29/h17-20,22-23,26,29,33-34H,7-8,10-16,21H2,1-5H3,(H,49,55)(H,53,54)
• InChIKey: COWHLVQDYIRPPJ-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.84
LogP ≤ 5	8.98
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-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid?

The IUPAC name of 3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid (CID 176788802) is 3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid.

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

The canonical SMILES for 3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid is CC#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(C3CCN(C4CCCC4)CC3)c(C(F)(F)F)cc2=O)c1F.

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

The InChIKey is COWHLVQDYIRPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F6N3O4/c1-6-9-27-19-30(37-24(4)17-28(43)18-25(37)5)40(45)38(39(27)44)33(21-36(53)54)49-41(55)34(16-23(2)3)51-22-31(32(20-35(51)52)42(46,47)48)26-12-14-50(15-13-26)29-10-7-8-11-29/h17-20,22-23,26,29,33-34H,7-8,10-16,21H2,1-5H3,(H,49,55)(H,53,54).

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

3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid has a molecular weight of 771.84 g/mol, XLogP of 8.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid is sourced from PubChem (CID 176788802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).