[(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

IUPAC[(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
SMILESCC(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
InChIInChI=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
InChIKeyKRCCBQPKWHISKC-QCBOHVIISA-N
MW766.69 g/mol
LogP7.41
Rot. Bonds12

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 CID158833629
Molecular FormulaC35H34F8N8O3
Molecular Weight766.69 g/mol
Exact Mass766.26
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
SMILESCC(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
InChIInChI=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
InChIKeyKRCCBQPKWHISKC-QCBOHVIISA-N
XLogP7.41
TPSA133.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.69
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate
CID 157323695
[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
CID 159099953
[(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
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate
CID 159387917
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate
CID 139305622
[(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
CID 161026773
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R,2S)-2-(difluoromethyl)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-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate
CID 158025520
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
CID 159631944
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
CID 157167673
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-cyclobutylcarbamate
CID 138552211
[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
CID 159228158
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2,2-difluorocyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1S)-2,2-difluorocyclopropyl]acetate
CID 159478252

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).