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

C33H32ClF6N9O3 — CID 138551789

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-n3cc(F)cn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O
InChIInChI=1S/C33H32ClF6N9O3/c1-30(2,3)16-32(19-5-7-21(8-6-19)47-14-20(35)13-43-47)26(50)48(28(41)45-32)24(15-52-29(51)46-31(10-11-31)33(38,39)40)18-4-9-23(34)22(12-18)25-42-17-44-49(25)27(36)37/h4-9,12-14,17,24,27H,10-11,15-16H2,1-3H3,(H2,41,45)(H,46,51)/t24-,32-/m1/s1
InChIKeyIOYHTOSBXCFLMW-GPNASLBKSA-N
MW752.12 g/mol
LogP6.67
Rot. Bonds10

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551789) has the molecular formula C33H32ClF6N9O3 and a molecular weight of 752.12 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138551789
Molecular FormulaC33H32ClF6N9O3
Molecular Weight752.12 g/mol
Exact Mass751.22
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-n3cc(F)cn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O
InChIInChI=1S/C33H32ClF6N9O3/c1-30(2,3)16-32(19-5-7-21(8-6-19)47-14-20(35)13-43-47)26(50)48(28(41)45-32)24(15-52-29(51)46-31(10-11-31)33(38,39)40)18-4-9-23(34)22(12-18)25-42-17-44-49(25)27(36)37/h4-9,12-14,17,24,27H,10-11,15-16H2,1-3H3,(H2,41,45)(H,46,51)/t24-,32-/m1/s1
InChIKeyIOYHTOSBXCFLMW-GPNASLBKSA-N
XLogP6.67
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.12
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-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-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551789) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-n3cc(F)cn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is IOYHTOSBXCFLMW-GPNASLBKSA-N. The full InChI is InChI=1S/C33H32ClF6N9O3/c1-30(2,3)16-32(19-5-7-21(8-6-19)47-14-20(35)13-43-47)26(50)48(28(41)45-32)24(15-52-29(51)46-31(10-11-31)33(38,39)40)18-4-9-23(34)22(12-18)25-42-17-44-49(25)27(36)37/h4-9,12-14,17,24,27H,10-11,15-16H2,1-3H3,(H2,41,45)(H,46,51)/t24-,32-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 752.12 g/mol, XLogP of 6.67, 10 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-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138551789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).