(3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C39H43F6N3O4 — CID 176789105

About (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789105) has the molecular formula C39H43F6N3O4 and a molecular weight of 731.78 g/mol. Its IUPAC name is (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789105
• Molecular Formula: C39H43F6N3O4
• Molecular Weight: 731.78 g/mol
• Exact Mass: 731.32
• IUPAC Name: (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]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)C)CC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C39H43F6N3O4/c1-8-24-16-27(34-22(6)14-26(40)15-23(34)7)37(42)35(36(24)41)30(18-33(50)51)46-38(52)31(13-20(2)3)48-19-28(29(17-32(48)49)39(43,44)45)25-9-11-47(12-10-25)21(4)5/h1,14-17,19-21,25,30-31H,9-13,18H2,2-7H3,(H,46,52)(H,50,51)/t30-,31+/m1/s1
• InChIKey: JTMARHXJILVRKB-JSOSNVBQSA-N
• XLogP: 8.06
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.78
LogP ≤ 5	8.06
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-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789105) is (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]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)C)CC3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is JTMARHXJILVRKB-JSOSNVBQSA-N. The full InChI is InChI=1S/C39H43F6N3O4/c1-8-24-16-27(34-22(6)14-26(40)15-23(34)7)37(42)35(36(24)41)30(18-33(50)51)46-38(52)31(13-20(2)3)48-19-28(29(17-32(48)49)39(43,44)45)25-9-11-47(12-10-25)21(4)5/h1,14-17,19-21,25,30-31H,9-13,18H2,2-7H3,(H,46,52)(H,50,51)/t30-,31+/m1/s1.

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

(3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 731.78 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).