[(2S)-2-[(4R)-2-amino-4-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C35H34ClF7N10O3 — CID 155110259

About [(2S)-2-[(4R)-2-amino-4-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-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-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 155110259) has the molecular formula C35H34ClF7N10O3 and a molecular weight of 811.16 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-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-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 155110259
• Molecular Formula: C35H34ClF7N10O3
• Molecular Weight: 811.16 g/mol
• Exact Mass: 810.24
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: C[C@@H](CC#N)C[C@]1(C2(C)C=CC(c3cnn(C(F)F)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
• InChI: InChI=1S/C35H34ClF7N10O3/c1-19(7-12-44)14-34(32(2)8-5-20(6-9-32)22-15-47-51(16-22)29(39)40)28(54)52(30(45)49-34)25(17-56-31(55)50-33(10-11-33)35(41,42)43)21-3-4-23(36)24(13-21)53-27(26(37)38)46-18-48-53/h3-6,8,13,15-16,18-19,25-26,29H,7,9-11,14,17H2,1-2H3,(H2,45,49)(H,50,55)/t19-,25+,32?,34-/m0/s1
• InChIKey: KLRHHVJNAQDQIC-QKDFFPBKSA-N
• XLogP: 7.20
• TPSA: 169.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.16
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-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-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 155110259) is [(2S)-2-[(4R)-2-amino-4-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-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-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-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-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is C[C@@H](CC#N)C[C@]1(C2(C)C=CC(c3cnn(C(F)F)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.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is KLRHHVJNAQDQIC-QKDFFPBKSA-N. The full InChI is InChI=1S/C35H34ClF7N10O3/c1-19(7-12-44)14-34(32(2)8-5-20(6-9-32)22-15-47-51(16-22)29(39)40)28(54)52(30(45)49-34)25(17-56-31(55)50-33(10-11-33)35(41,42)43)21-3-4-23(36)24(13-21)53-27(26(37)38)46-18-48-53/h3-6,8,13,15-16,18-19,25-26,29H,7,9-11,14,17H2,1-2H3,(H2,45,49)(H,50,55)/t19-,25+,32?,34-/m0/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-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-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-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 811.16 g/mol, XLogP of 7.20, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[(2R)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-5-oxoimidazol-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 155110259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).