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

C36H34F6N4O4 — CID 176789974

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

(3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789974) has the molecular formula C36H34F6N4O4 and a molecular weight of 700.68 g/mol. Its IUPAC name is (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789974
• Molecular Formula: C36H34F6N4O4
• Molecular Weight: 700.68 g/mol
• Exact Mass: 700.25
• IUPAC Name: (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-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(CCn3cccn3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C
• InChI: InChI=1S/C36H34F6N4O4/c1-6-22-15-26(38)33(34(39)32(22)31-20(4)13-24(37)14-21(31)5)27(17-30(48)49)44-35(50)28(12-19(2)3)46-18-23(8-11-45-10-7-9-43-45)25(16-29(46)47)36(40,41)42/h1,7,9-10,13-16,18-19,27-28H,8,11-12,17H2,2-5H3,(H,44,50)(H,48,49)/t27-,28-/m0/s1
• InChIKey: MIVOFEMABAKCQH-NSOVKSMOSA-N
• XLogP: 6.91
• TPSA: 106.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.68
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789974) is (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-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(CCn3cccn3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C.

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

The InChIKey is MIVOFEMABAKCQH-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H34F6N4O4/c1-6-22-15-26(38)33(34(39)32(22)31-20(4)13-24(37)14-21(31)5)27(17-30(48)49)44-35(50)28(12-19(2)3)46-18-23(8-11-45-10-7-9-43-45)25(16-29(46)47)36(40,41)42/h1,7,9-10,13-16,18-19,27-28H,8,11-12,17H2,2-5H3,(H,44,50)(H,48,49)/t27-,28-/m0/s1.

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

(3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 700.68 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyrazol-1-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).