(3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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

C41H43F8N3O4 — CID 176788989

About (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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

(3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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 176788989) has the molecular formula C41H43F8N3O4 and a molecular weight of 793.80 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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: (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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: 176788989
• Molecular Formula: C41H43F8N3O4
• Molecular Weight: 793.80 g/mol
• Exact Mass: 793.31
• IUPAC Name: (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3CCN(CC4CC4(F)F)CC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C41H43F8N3O4/c1-6-7-25-15-28(35-22(4)13-27(42)14-23(35)5)38(44)36(37(25)43)31(17-34(54)55)50-39(56)32(12-21(2)3)52-20-29(30(16-33(52)53)41(47,48)49)24-8-10-51(11-9-24)19-26-18-40(26,45)46/h13-16,20-21,24,26,31-32H,8-12,17-19H2,1-5H3,(H,50,56)(H,54,55)/t26?,31-,32-/m1/s1
• InChIKey: OYRZDDLZEZTKGY-KCWVPFSXSA-N
• XLogP: 8.69
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.80
LogP ≤ 5	8.69
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-[(2,2-difluorocyclopropyl)methyl]piperidin-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 (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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 176788989) is (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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 (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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 (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3CCN(CC4CC4(F)F)CC3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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 OYRZDDLZEZTKGY-KCWVPFSXSA-N. The full InChI is InChI=1S/C41H43F8N3O4/c1-6-7-25-15-28(35-22(4)13-27(42)14-23(35)5)38(44)36(37(25)43)31(17-34(54)55)50-39(56)32(12-21(2)3)52-20-29(30(16-33(52)53)41(47,48)49)24-8-10-51(11-9-24)19-26-18-40(26,45)46/h13-16,20-21,24,26,31-32H,8-12,17-19H2,1-5H3,(H,50,56)(H,54,55)/t26?,31-,32-/m1/s1.

What are the key properties of (3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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?

(3R)-3-[[(2R)-2-[5-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-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 793.80 g/mol, XLogP of 8.69, 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-[(2,2-difluorocyclopropyl)methyl]piperidin-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 176788989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).