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

C34H32ClF8N9O5S — CID 138551953

About [(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551953) has the molecular formula C34H32ClF8N9O5S and a molecular weight of 866.19 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 138551953
• Molecular Formula: C34H32ClF8N9O5S
• Molecular Weight: 866.19 g/mol
• Exact Mass: 865.18
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C[C@]1(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O)C(F)(F)F
• InChI: InChI=1S/C34H32ClF8N9O5S/c1-30(2,33(38,39)40)16-32(21-7-4-18(5-8-21)20-13-46-50(14-20)58(3,55)56)27(53)51(28(44)48-32)24(15-57-29(54)49-31(10-11-31)34(41,42)43)19-6-9-22(35)23(12-19)52-26(25(36)37)45-17-47-52/h4-9,12-14,17,24-25H,10-11,15-16H2,1-3H3,(H2,44,48)(H,49,54)/t24-,32-/m1/s1
• InChIKey: HYJOGPCKSJXAQK-GPNASLBKSA-N
• XLogP: 6.42
• TPSA: 179.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.19
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551953) is [(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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@]1(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O)C(F)(F)F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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 HYJOGPCKSJXAQK-GPNASLBKSA-N. The full InChI is InChI=1S/C34H32ClF8N9O5S/c1-30(2,33(38,39)40)16-32(21-7-4-18(5-8-21)20-13-46-50(14-20)58(3,55)56)27(53)51(28(44)48-32)24(15-57-29(54)49-31(10-11-31)34(41,42)43)19-6-9-22(35)23(12-19)52-26(25(36)37)45-17-47-52/h4-9,12-14,17,24-25H,10-11,15-16H2,1-3H3,(H2,44,48)(H,49,54)/t24-,32-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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 866.19 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)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 138551953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).