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

C35H40ClF4N9O3 — CID 139305731

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate (PubChem CID 139305731) has the molecular formula C35H40ClF4N9O3 and a molecular weight of 746.21 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate
• PubChem CID: 139305731
• Molecular Formula: C35H40ClF4N9O3
• Molecular Weight: 746.21 g/mol
• Exact Mass: 745.29
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate
• SMILES: CC(C)(C)C[C@]1(C2(C)C=CC(c3cnn(C(F)F)c3)=CC2)N=C(N)N([C@H](COC(=O)N(CC(F)F)C2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
• InChI: InChI=1S/C35H40ClF4N9O3/c1-33(2,3)18-35(34(4)11-9-20(10-12-34)22-14-44-48(15-22)30(39)40)29(50)49(31(41)45-35)26(17-52-32(51)47(16-27(37)38)23-6-7-23)21-5-8-25(36)24(13-21)28-42-19-43-46-28/h5,8-11,13-15,19,23,26-27,30H,6-7,12,16-18H2,1-4H3,(H2,41,45)(H,42,43,46)/t26-,34?,35+/m1/s1
• InChIKey: WUILOSXIDSOOFW-GVYLPFDPSA-N
• XLogP: 7.01
• TPSA: 147.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.21
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate (CID 139305731) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate is CC(C)(C)C[C@]1(C2(C)C=CC(c3cnn(C(F)F)c3)=CC2)N=C(N)N([C@H](COC(=O)N(CC(F)F)C2CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.

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

The InChIKey is WUILOSXIDSOOFW-GVYLPFDPSA-N. The full InChI is InChI=1S/C35H40ClF4N9O3/c1-33(2,3)18-35(34(4)11-9-20(10-12-34)22-14-44-48(15-22)30(39)40)29(50)49(31(41)45-35)26(17-52-32(51)47(16-27(37)38)23-6-7-23)21-5-8-25(36)24(13-21)28-42-19-43-46-28/h5,8-11,13-15,19,23,26-27,30H,6-7,12,16-18H2,1-4H3,(H2,41,45)(H,42,43,46)/t26-,34?,35+/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate has a molecular weight of 746.21 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-cyclopropyl-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 139305731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).