[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

C₃₅H₃₄F₈N₈O₃ — CID 158833629

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 158833629) has the molecular formula C₃₅H₃₄F₈N₈O₃ and a molecular weight of 766.69 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• PubChem CID: 158833629
• Molecular Formula: C₃₅H₃₄F₈N₈O₃
• Molecular Weight: 766.69 g/mol
• Exact Mass: 766.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(-n3ncnc3C(F)F)c(F)c2)C1=O
• InChI: InChI=1S/C35H34F8N8O3/c1-32(2,3)17-34(22-7-4-19(5-8-22)21-14-46-49(15-21)30(39)40)29(53)50(31(44)48-34)25(16-54-26(52)13-33(10-11-33)35(41,42)43)20-6-9-24(23(36)12-20)51-28(27(37)38)45-18-47-51/h4-9,12,14-15,18,25,27,30H,10-11,13,16-17H2,1-3H3,(H2,44,48)/t25-,34-/m1/s1
• InChIKey: KRCCBQPKWHISKC-QCBOHVIISA-N
• XLogP: 7.41
• TPSA: 133.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.69
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (CID 158833629) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(-n3ncnc3C(F)F)c(F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The InChIKey is KRCCBQPKWHISKC-QCBOHVIISA-N. The full InChI is InChI=1S/C35H34F8N8O3/c1-32(2,3)17-34(22-7-4-19(5-8-22)21-14-46-49(15-21)30(39)40)29(53)50(31(44)48-34)25(16-54-26(52)13-33(10-11-33)35(41,42)43)20-6-9-24(23(36)12-20)51-28(27(37)38)45-18-47-51/h4-9,12,14-15,18,25,27,30H,10-11,13,16-17H2,1-3H3,(H2,44,48)/t25-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 766.69 g/mol, XLogP of 7.41, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 158833629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158833629 — identifiers, structure, computed properties (public domain)

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