[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid

C35H34ClF7N10O3 — CID 155213337

About [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid

[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid (PubChem CID 155213337) has the molecular formula C35H34ClF7N10O3 and a molecular weight of 811.16 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid
• PubChem CID: 155213337
• Molecular Formula: C35H34ClF7N10O3
• Molecular Weight: 811.16 g/mol
• Exact Mass: 810.24
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid
• SMILES: CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CN(C(=O)O)C2(C(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O)C(F)(F)F
• InChI: InChI=1S/C35H34ClF7N10O3/c1-32(2,35(41,42)43)16-34(20-6-3-18(4-7-20)24-14-46-53(49-24)21-8-9-21)28(54)51(30(44)48-34)25(15-50(31(55)56)33(11-12-33)27(37)38)19-5-10-23(36)22(13-19)26-45-17-47-52(26)29(39)40/h3-7,10,13-14,17,21,25,27,29H,8-9,11-12,15-16H2,1-2H3,(H2,44,48)(H,55,56)/t25-,34-/m1/s1
• InChIKey: KVVBPTYWMLSRPV-QCBOHVIISA-N
• XLogP: 7.44
• TPSA: 160.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.16
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid (CID 155213337) is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid is CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CN(C(=O)O)C2(C(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O)C(F)(F)F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid?

The InChIKey is KVVBPTYWMLSRPV-QCBOHVIISA-N. The full InChI is InChI=1S/C35H34ClF7N10O3/c1-32(2,35(41,42)43)16-34(20-6-3-18(4-7-20)24-14-46-53(49-24)21-8-9-21)28(54)51(30(44)48-34)25(15-50(31(55)56)33(11-12-33)27(37)38)19-5-10-23(36)22(13-19)26-45-17-47-52(26)29(39)40/h3-7,10,13-14,17,21,25,27,29H,8-9,11-12,15-16H2,1-2H3,(H2,44,48)(H,55,56)/t25-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid?

[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid has a molecular weight of 811.16 g/mol, XLogP of 7.44, 13 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-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid is sourced from PubChem (CID 155213337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).