(3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C38H39F6N3O5 — CID 176789325

About (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789325) has the molecular formula C38H39F6N3O5 and a molecular weight of 731.73 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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789325
• Molecular Formula: C38H39F6N3O5
• Molecular Weight: 731.73 g/mol
• Exact Mass: 731.28
• IUPAC Name: (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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(CCN3CC4CC(C3)O4)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C
• InChI: InChI=1S/C38H39F6N3O5/c1-6-22-12-28(40)35(36(41)34(22)33-20(4)10-24(39)11-21(33)5)29(15-32(49)50)45-37(51)30(9-19(2)3)47-16-23(27(14-31(47)48)38(42,43)44)7-8-46-17-25-13-26(18-46)52-25/h1,10-12,14,16,19,25-26,29-30H,7-9,13,15,17-18H2,2-5H3,(H,45,51)(H,49,50)/t25?,26?,29-,30-/m0/s1
• InChIKey: KNWBCAQMCTVUBO-FWYJNYDBSA-N
• XLogP: 6.48
• 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	731.73
LogP ≤ 5	6.48
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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789325) is (3S)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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(CCN3CC4CC(C3)O4)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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is KNWBCAQMCTVUBO-FWYJNYDBSA-N. The full InChI is InChI=1S/C38H39F6N3O5/c1-6-22-12-28(40)35(36(41)34(22)33-20(4)10-24(39)11-21(33)5)29(15-32(49)50)45-37(51)30(9-19(2)3)47-16-23(27(14-31(47)48)38(42,43)44)7-8-46-17-25-13-26(18-46)52-25/h1,10-12,14,16,19,25-26,29-30H,7-9,13,15,17-18H2,2-5H3,(H,45,51)(H,49,50)/t25?,26?,29-,30-/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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 731.73 g/mol, XLogP of 6.48, 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-[5-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).