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

C40H41F8N3O4 — CID 176789998

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

(3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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 176789998) has the molecular formula C40H41F8N3O4 and a molecular weight of 779.77 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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: (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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: 176789998
• Molecular Formula: C40H41F8N3O4
• Molecular Weight: 779.77 g/mol
• Exact Mass: 779.30
• IUPAC Name: (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3CCN(C[C@H]4CC4(F)F)CC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C40H41F8N3O4/c1-6-23-14-27(34-21(4)12-26(41)13-22(34)5)37(43)35(36(23)42)30(16-33(53)54)49-38(55)31(11-20(2)3)51-19-28(29(15-32(51)52)40(46,47)48)24-7-9-50(10-8-24)18-25-17-39(25,44)45/h1,12-15,19-20,24-25,30-31H,7-11,16-18H2,2-5H3,(H,49,55)(H,53,54)/t25-,30-,31-/m1/s1
• InChIKey: AUSMUPXNXUYMIH-KVXGTOJUSA-N
• XLogP: 8.30
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.77
LogP ≤ 5	8.30
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 (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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 (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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 176789998) is (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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 (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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 (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3CCN(C[C@H]4CC4(F)F)CC3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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 AUSMUPXNXUYMIH-KVXGTOJUSA-N. The full InChI is InChI=1S/C40H41F8N3O4/c1-6-23-14-27(34-21(4)12-26(41)13-22(34)5)37(43)35(36(23)42)30(16-33(53)54)49-38(55)31(11-20(2)3)51-19-28(29(15-32(51)52)40(46,47)48)24-7-9-50(10-8-24)18-25-17-39(25,44)45/h1,12-15,19-20,24-25,30-31H,7-11,16-18H2,2-5H3,(H,49,55)(H,53,54)/t25-,30-,31-/m1/s1.

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

(3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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 779.77 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[5-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-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 176789998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).