[(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate

C34H35ClF5N9O3 — CID 139305243

IUPAC[(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N(CC(F)(F)F)C2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C34H35ClF5N9O3/c1-32(2,3)16-33(22-7-4-19(5-8-22)21-13-44-48(14-21)29(36)37)28(50)49(30(41)45-33)26(15-52-31(51)47(23-9-10-23)17-34(38,39)40)20-6-11-25(35)24(12-20)27-42-18-43-46-27/h4-8,11-14,18,23,26,29H,9-10,15-17H2,1-3H3,(H2,41,45)(H,42,43,46)/t26-,33-/m1/s1
InChIKeyDGLVSFSNOHORDG-UTONBFNKSA-N
MW748.16 g/mol
LogP7.08
Rot. Bonds11

About [(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate

[(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 139305243) has the molecular formula C34H35ClF5N9O3 and a molecular weight of 748.16 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-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate.

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-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID139305243
Molecular FormulaC34H35ClF5N9O3
Molecular Weight748.16 g/mol
Exact Mass747.25
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-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N(CC(F)(F)F)C2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C34H35ClF5N9O3/c1-32(2,3)16-33(22-7-4-19(5-8-22)21-13-44-48(14-21)29(36)37)28(50)49(30(41)45-33)26(15-52-31(51)47(23-9-10-23)17-34(38,39)40)20-6-11-25(35)24(12-20)27-42-18-43-46-27/h4-8,11-14,18,23,26,29H,9-10,15-17H2,1-3H3,(H2,41,45)(H,42,43,46)/t26-,33-/m1/s1
InChIKeyDGLVSFSNOHORDG-UTONBFNKSA-N
XLogP7.08
TPSA147.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.16
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate 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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
CID 139304777
[(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] (3Z)-3-ethenylhexa-3,5-dienoate
CID 158027352
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate
CID 139305731
[(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-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate
CID 139304623
[(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-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 139304871
[(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-[1-(difluoromethyl)imidazol-2-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 139304870
[(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-[3-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 138552501
[(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-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(3-fluoro-2-methylbutan-2-yl)carbamate;[(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-cyclobutylacetate;[(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-ethylcarbamate;[(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 1-oxa-6-azaspiro[3.3]heptane-6-carboxylate;methane
CID 157439546
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate
CID 146980125
[(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
(5R)-2-amino-3-[(1S)-1-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one
CID 142558870
[(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

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-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate?
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-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate (CID 139305243) is [(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate.
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-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate?
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-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N(CC(F)(F)F)C2CC2)c2ccc(Cl)c(-c3ncn[nH]3)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-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is DGLVSFSNOHORDG-UTONBFNKSA-N. The full InChI is InChI=1S/C34H35ClF5N9O3/c1-32(2,3)16-33(22-7-4-19(5-8-22)21-13-44-48(14-21)29(36)37)28(50)49(30(41)45-33)26(15-52-31(51)47(23-9-10-23)17-34(38,39)40)20-6-11-25(35)24(12-20)27-42-18-43-46-27/h4-8,11-14,18,23,26,29H,9-10,15-17H2,1-3H3,(H2,41,45)(H,42,43,46)/t26-,33-/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-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate?
[(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-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 748.16 g/mol, XLogP of 7.08, 11 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-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 139305243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).