[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C35H33ClF6N8O3 — CID 138551798

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ccccn3)cc2F)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C35H33ClF6N8O3/c1-32(2,3)17-34(21-9-7-19(14-23(21)37)24-6-4-5-13-44-24)29(51)49(30(43)47-34)26(16-53-31(52)48-33(11-12-33)35(40,41)42)20-8-10-22(36)25(15-20)50-28(27(38)39)45-18-46-50/h4-10,13-15,18,26-27H,11-12,16-17H2,1-3H3,(H2,43,47)(H,48,52)/t26-,34-/m1/s1
InChIKeyIILHLJVGQMLRNS-OOXUFLSTSA-N
MW763.14 g/mol
LogP7.41
Rot. Bonds10

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551798) has the molecular formula C35H33ClF6N8O3 and a molecular weight of 763.14 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138551798
Molecular FormulaC35H33ClF6N8O3
Molecular Weight763.14 g/mol
Exact Mass762.23
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ccccn3)cc2F)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C35H33ClF6N8O3/c1-32(2,3)17-34(21-9-7-19(14-23(21)37)24-6-4-5-13-44-24)29(51)49(30(43)47-34)26(16-53-31(52)48-33(11-12-33)35(40,41)42)20-8-10-22(36)25(15-20)50-28(27(38)39)45-18-46-50/h4-10,13-15,18,26-27H,11-12,16-17H2,1-3H3,(H2,43,47)(H,48,52)/t26-,34-/m1/s1
InChIKeyIILHLJVGQMLRNS-OOXUFLSTSA-N
XLogP7.41
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.14
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551798) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3ccccn3)cc2F)N=C(N)N([C@H](COC(=O)NC2(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)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is IILHLJVGQMLRNS-OOXUFLSTSA-N. The full InChI is InChI=1S/C35H33ClF6N8O3/c1-32(2,3)17-34(21-9-7-19(14-23(21)37)24-6-4-5-13-44-24)29(51)49(30(43)47-34)26(16-53-31(52)48-33(11-12-33)35(40,41)42)20-8-10-22(36)25(15-20)50-28(27(38)39)45-18-46-50/h4-10,13-15,18,26-27H,11-12,16-17H2,1-3H3,(H2,43,47)(H,48,52)/t26-,34-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 763.14 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyridin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138551798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).