(3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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

C39H41F6N3O5 — CID 176788825

About (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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

(3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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 176788825) has the molecular formula C39H41F6N3O5 and a molecular weight of 745.76 g/mol. Its IUPAC name is (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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: (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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: 176788825
• Molecular Formula: C39H41F6N3O5
• Molecular Weight: 745.76 g/mol
• Exact Mass: 745.30
• IUPAC Name: (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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(F)c([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CCN3C4CCC3COC4)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C
• InChI: InChI=1S/C39H41F6N3O5/c1-6-23-14-29(41)36(37(42)35(23)34-21(4)12-25(40)13-22(34)5)30(16-33(50)51)46-38(52)31(11-20(2)3)48-17-24(28(15-32(48)49)39(43,44)45)9-10-47-26-7-8-27(47)19-53-18-26/h1,12-15,17,20,26-27,30-31H,7-11,16,18-19H2,2-5H3,(H,46,52)(H,50,51)/t26?,27?,30-,31-/m1/s1
• InChIKey: ZBNNMCXIVSRVSR-XDFMLORLSA-N
• XLogP: 6.87
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.76
LogP ≤ 5	6.87
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 (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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 (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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 176788825) is (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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 (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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 (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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(F)c([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CCN3C4CCC3COC4)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-[[(2R)-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 ZBNNMCXIVSRVSR-XDFMLORLSA-N. The full InChI is InChI=1S/C39H41F6N3O5/c1-6-23-14-29(41)36(37(42)35(23)34-21(4)12-25(40)13-22(34)5)30(16-33(50)51)46-38(52)31(11-20(2)3)48-17-24(28(15-32(48)49)39(43,44)45)9-10-47-26-7-8-27(47)19-53-18-26/h1,12-15,17,20,26-27,30-31H,7-11,16,18-19H2,2-5H3,(H,46,52)(H,50,51)/t26?,27?,30-,31-/m1/s1.

What are the key properties of (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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?

(3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2R)-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 745.76 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[(2R)-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 176788825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).