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

C37H35F6N3O4 — CID 176790079

About (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176790079) has the molecular formula C37H35F6N3O4 and a molecular weight of 699.69 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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176790079
• Molecular Formula: C37H35F6N3O4
• Molecular Weight: 699.69 g/mol
• Exact Mass: 699.25
• IUPAC Name: (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-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(C#CC3CN(C)C3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C37H35F6N3O4/c1-7-23-13-26(32-20(4)11-25(38)12-21(32)5)35(40)33(34(23)39)28(15-31(48)49)44-36(50)29(10-19(2)3)46-18-24(9-8-22-16-45(6)17-22)27(14-30(46)47)37(41,42)43/h1,11-14,18-19,22,28-29H,10,15-17H2,2-6H3,(H,44,50)(H,48,49)/t28-,29+/m1/s1
• InChIKey: ORMZFASJBQFVDN-WDYNHAJCSA-N
• XLogP: 6.38
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.69
LogP ≤ 5	6.38
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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176790079) is (3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-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(C#CC3CN(C)C3)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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is ORMZFASJBQFVDN-WDYNHAJCSA-N. The full InChI is InChI=1S/C37H35F6N3O4/c1-7-23-13-26(32-20(4)11-25(38)12-21(32)5)35(40)33(34(23)39)28(15-31(48)49)44-36(50)29(10-19(2)3)46-18-24(9-8-22-16-45(6)17-22)27(14-30(46)47)37(41,42)43/h1,11-14,18-19,22,28-29H,10,15-17H2,2-6H3,(H,44,50)(H,48,49)/t28-,29+/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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 699.69 g/mol, XLogP of 6.38, 9 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-[5-[2-(1-methylazetidin-3-yl)ethynyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176790079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).