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

C34H33ClF5N9O3 — CID 138551799

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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(-c3ncccn3)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/C34H33ClF5N9O3/c1-31(2,3)17-33(21-8-5-19(6-9-21)26-42-13-4-14-43-26)28(50)48(29(41)46-33)24(16-52-30(51)47-32(11-12-32)34(38,39)40)20-7-10-22(35)23(15-20)49-27(25(36)37)44-18-45-49/h4-10,13-15,18,24-25H,11-12,16-17H2,1-3H3,(H2,41,46)(H,47,51)/t24-,33-/m1/s1
InChIKeyWFHWCFLWVVYTRJ-GJBXTBEHSA-N
MW746.14 g/mol
LogP6.67
Rot. Bonds10

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551799) has the molecular formula C34H33ClF5N9O3 and a molecular weight of 746.14 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138551799
Molecular FormulaC34H33ClF5N9O3
Molecular Weight746.14 g/mol
Exact Mass745.23
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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(-c3ncccn3)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/C34H33ClF5N9O3/c1-31(2,3)17-33(21-8-5-19(6-9-21)26-42-13-4-14-43-26)28(50)48(29(41)46-33)24(16-52-30(51)47-32(11-12-32)34(38,39)40)20-7-10-22(35)23(15-20)49-27(25(36)37)44-18-45-49/h4-10,13-15,18,24-25H,11-12,16-17H2,1-3H3,(H2,41,46)(H,47,51)/t24-,33-/m1/s1
InChIKeyWFHWCFLWVVYTRJ-GJBXTBEHSA-N
XLogP6.67
TPSA153.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.14
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551799) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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(-c3ncccn3)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-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is WFHWCFLWVVYTRJ-GJBXTBEHSA-N. The full InChI is InChI=1S/C34H33ClF5N9O3/c1-31(2,3)17-33(21-8-5-19(6-9-21)26-42-13-4-14-43-26)28(50)48(29(41)46-33)24(16-52-30(51)47-32(11-12-32)34(38,39)40)20-7-10-22(35)23(15-20)49-27(25(36)37)44-18-45-49/h4-10,13-15,18,24-25H,11-12,16-17H2,1-3H3,(H2,41,46)(H,47,51)/t24-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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 746.14 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)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-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 138551799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).