(3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C39H42F5N3O5 — CID 176788889

About (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176788889) has the molecular formula C39H42F5N3O5 and a molecular weight of 727.77 g/mol. Its IUPAC name is (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176788889
• Molecular Formula: C39H42F5N3O5
• Molecular Weight: 727.77 g/mol
• Exact Mass: 727.30
• IUPAC Name: (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: C#Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3C4CCC3COC4)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C39H42F5N3O5/c1-6-24-14-26(36-22(4)12-27(40)13-23(36)5)15-30(37(24)41)32(17-35(49)50)45-38(51)33(11-21(2)3)47-18-25(31(16-34(47)48)39(42,43)44)9-10-46-28-7-8-29(46)20-52-19-28/h1,12-16,18,21,28-29,32-33H,7-11,17,19-20H2,2-5H3,(H,45,51)(H,49,50)/t28?,29?,32-,33-/m0/s1
• InChIKey: DLHSXGUSRNCNCK-PKJRMAFUSA-N
• XLogP: 6.74
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.77
LogP ≤ 5	6.74
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-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176788889) is (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is C#Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3C4CCC3COC4)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is DLHSXGUSRNCNCK-PKJRMAFUSA-N. The full InChI is InChI=1S/C39H42F5N3O5/c1-6-24-14-26(36-22(4)12-27(40)13-23(36)5)15-30(37(24)41)32(17-35(49)50)45-38(51)33(11-21(2)3)47-18-25(31(16-34(47)48)39(42,43)44)9-10-46-28-7-8-29(46)20-52-19-28/h1,12-16,18,21,28-29,32-33H,7-11,17,19-20H2,2-5H3,(H,45,51)(H,49,50)/t28?,29?,32-,33-/m0/s1.

What are the key properties of (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

(3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 727.77 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-ethynyl-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176788889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).