[(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate

C34H33ClF7N9O3 — CID 138551898

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ccnn3C(F)F)cc2)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/C34H33ClF7N9O3/c1-31(2,3)16-33(20-7-4-18(5-8-20)22-10-13-45-51(22)28(38)39)27(52)49(29(43)47-33)24(15-54-30(53)48-32(11-12-32)34(40,41)42)19-6-9-21(35)23(14-19)50-26(25(36)37)44-17-46-50/h4-10,13-14,17,24-25,28H,11-12,15-16H2,1-3H3,(H2,43,47)(H,48,53)/t24-,33-/m1/s1
InChIKeyTUCPIXZXFYDFAP-GJBXTBEHSA-N
MW784.14 g/mol
LogP7.47
Rot. Bonds11

About [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551898) has the molecular formula C34H33ClF7N9O3 and a molecular weight of 784.14 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138551898
Molecular FormulaC34H33ClF7N9O3
Molecular Weight784.14 g/mol
Exact Mass783.23
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ccnn3C(F)F)cc2)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/C34H33ClF7N9O3/c1-31(2,3)16-33(20-7-4-18(5-8-20)22-10-13-45-51(22)28(38)39)27(52)49(29(43)47-33)24(15-54-30(53)48-32(11-12-32)34(40,41)42)19-6-9-21(35)23(14-19)50-26(25(36)37)44-17-46-50/h4-10,13-14,17,24-25,28H,11-12,15-16H2,1-3H3,(H2,43,47)(H,48,53)/t24-,33-/m1/s1
InChIKeyTUCPIXZXFYDFAP-GJBXTBEHSA-N
XLogP7.47
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.14
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551898) is [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3ccnn3C(F)F)cc2)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-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is TUCPIXZXFYDFAP-GJBXTBEHSA-N. The full InChI is InChI=1S/C34H33ClF7N9O3/c1-31(2,3)16-33(20-7-4-18(5-8-20)22-10-13-45-51(22)28(38)39)27(52)49(29(43)47-33)24(15-54-30(53)48-32(11-12-32)34(40,41)42)19-6-9-21(35)23(14-19)50-26(25(36)37)44-17-46-50/h4-10,13-14,17,24-25,28H,11-12,15-16H2,1-3H3,(H2,43,47)(H,48,53)/t24-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 784.14 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-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-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138551898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).