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

C36H37F6N3O4 — CID 176790113

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

(3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176790113) has the molecular formula C36H37F6N3O4 and a molecular weight of 689.70 g/mol. Its IUPAC name is (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176790113
• Molecular Formula: C36H37F6N3O4
• Molecular Weight: 689.70 g/mol
• Exact Mass: 689.27
• IUPAC Name: (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: C#Cc1cc(F)c([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CC3CN(C)C3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C
• InChI: InChI=1S/C36H37F6N3O4/c1-7-22-12-26(38)33(34(39)32(22)31-19(4)9-24(37)10-20(31)5)27(14-30(47)48)43-35(49)28(8-18(2)3)45-17-23(11-21-15-44(6)16-21)25(13-29(45)46)36(40,41)42/h1,9-10,12-13,17-18,21,27-28H,8,11,14-16H2,2-6H3,(H,43,49)(H,47,48)/t27-,28+/m1/s1
• InChIKey: SCTYUKYKAWWWNI-IZLXSDGUSA-N
• XLogP: 6.57
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.70
LogP ≤ 5	6.57
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-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176790113) is (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

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

The canonical SMILES for (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is C#Cc1cc(F)c([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CC3CN(C)C3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C.

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

The InChIKey is SCTYUKYKAWWWNI-IZLXSDGUSA-N. The full InChI is InChI=1S/C36H37F6N3O4/c1-7-22-12-26(38)33(34(39)32(22)31-19(4)9-24(37)10-20(31)5)27(14-30(47)48)43-35(49)28(8-18(2)3)45-17-23(11-21-15-44(6)16-21)25(13-29(45)46)36(40,41)42/h1,9-10,12-13,17-18,21,27-28H,8,11,14-16H2,2-6H3,(H,43,49)(H,47,48)/t27-,28+/m1/s1.

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

(3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 689.70 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[(1-methylazetidin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176790113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).