[(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] 2-[1-(trifluoromethyl)cyclopropyl]acetate

C35H33ClF8N8O5S — CID 161026773

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] 2-[1-(trifluoromethyl)cyclopropyl]acetate

[(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] 2-[1-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 161026773) has the molecular formula C35H33ClF8N8O5S and a molecular weight of 865.20 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] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

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] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• PubChem CID: 161026773
• Molecular Formula: C35H33ClF8N8O5S
• Molecular Weight: 865.20 g/mol
• Exact Mass: 864.19
• 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] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• SMILES: CC(C)(C[C@]1(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O)C(F)(F)F
• InChI: InChI=1S/C35H33ClF8N8O5S/c1-31(2,34(39,40)41)17-33(22-7-4-19(5-8-22)21-14-47-50(15-21)58(3,55)56)29(54)51(30(45)49-33)25(16-57-26(53)13-32(10-11-32)35(42,43)44)20-6-9-23(36)24(12-20)52-28(27(37)38)46-18-48-52/h4-9,12,14-15,18,25,27H,10-11,13,16-17H2,1-3H3,(H2,45,49)/t25-,33-/m1/s1
• InChIKey: TZBVIXCQGSNVRW-INJOXJOKSA-N
• XLogP: 6.88
• TPSA: 167.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.20
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
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] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

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] 2-[1-(trifluoromethyl)cyclopropyl]acetate (CID 161026773) 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] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

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] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

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] 2-[1-(trifluoromethyl)cyclopropyl]acetate is CC(C)(C[C@]1(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(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] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The InChIKey is TZBVIXCQGSNVRW-INJOXJOKSA-N. The full InChI is InChI=1S/C35H33ClF8N8O5S/c1-31(2,34(39,40)41)17-33(22-7-4-19(5-8-22)21-14-47-50(15-21)58(3,55)56)29(54)51(30(45)49-33)25(16-57-26(53)13-32(10-11-32)35(42,43)44)20-6-9-23(36)24(12-20)52-28(27(37)38)46-18-48-52/h4-9,12,14-15,18,25,27H,10-11,13,16-17H2,1-3H3,(H2,45,49)/t25-,33-/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] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

[(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] 2-[1-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 865.20 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 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] 2-[1-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 161026773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).