[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

C35H34ClF5N8O3 — CID 160727137

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C35H34ClF5N8O3/c1-32(2,3)18-34(22-7-4-20(5-8-22)24-16-43-12-13-44-24)30(51)48(31(42)47-34)26(17-52-27(50)15-33(10-11-33)35(39,40)41)21-6-9-23(36)25(14-21)49-29(28(37)38)45-19-46-49/h4-9,12-14,16,19,26,28H,10-11,15,17-18H2,1-3H3,(H2,42,47)/t26-,34-/m1/s1
InChIKeyRTVXKNZZGZFMLI-OOXUFLSTSA-N
MW745.15 g/mol
LogP7.12
Rot. Bonds11

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 160727137) has the molecular formula C35H34ClF5N8O3 and a molecular weight of 745.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
PubChem CID160727137
Molecular FormulaC35H34ClF5N8O3
Molecular Weight745.15 g/mol
Exact Mass744.24
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C35H34ClF5N8O3/c1-32(2,3)18-34(22-7-4-20(5-8-22)24-16-43-12-13-44-24)30(51)48(31(42)47-34)26(17-52-27(50)15-33(10-11-33)35(39,40)41)21-6-9-23(36)25(14-21)49-29(28(37)38)45-19-46-49/h4-9,12-14,16,19,26,28H,10-11,15,17-18H2,1-3H3,(H2,42,47)/t26-,34-/m1/s1
InChIKeyRTVXKNZZGZFMLI-OOXUFLSTSA-N
XLogP7.12
TPSA141.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.15
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (CID 160727137) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(-c3cnccn3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?
The InChIKey is RTVXKNZZGZFMLI-OOXUFLSTSA-N. The full InChI is InChI=1S/C35H34ClF5N8O3/c1-32(2,3)18-34(22-7-4-20(5-8-22)24-16-43-12-13-44-24)30(51)48(31(42)47-34)26(17-52-27(50)15-33(10-11-33)35(39,40)41)21-6-9-23(36)25(14-21)49-29(28(37)38)45-19-46-49/h4-9,12-14,16,19,26,28H,10-11,15,17-18H2,1-3H3,(H2,42,47)/t26-,34-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 745.15 g/mol, XLogP of 7.12, 11 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-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 160727137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).