[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate

C34H41ClF3N9O3 — CID 155110328

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate (PubChem CID 155110328) has the molecular formula C34H41ClF3N9O3 and a molecular weight of 716.21 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate
• PubChem CID: 155110328
• Molecular Formula: C34H41ClF3N9O3
• Molecular Weight: 716.21 g/mol
• Exact Mass: 715.30
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate
• SMILES: CC(C)(C)C[C@]1(C2(C)CC=C(c3cnn(C(F)F)c3)C=C2F)N=C(N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
• InChI: InChI=1S/C34H41ClF3N9O3/c1-31(2,3)17-34(33(7)11-10-19(13-25(33)36)21-14-42-46(15-21)28(37)38)27(48)47(29(39)43-34)24(16-50-30(49)44-32(4,5)6)20-8-9-23(35)22(12-20)26-40-18-41-45-26/h8-10,12-15,18,24,28H,11,16-17H2,1-7H3,(H2,39,43)(H,44,49)(H,40,41,45)/t24-,33?,34+/m1/s1
• InChIKey: GXTXMJGLCGMTBE-DDNMIIFDSA-N
• XLogP: 6.96
• TPSA: 156.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.21
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
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]-2-fluoro-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-tert-butylcarbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate (CID 155110328) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate is CC(C)(C)C[C@]1(C2(C)CC=C(c3cnn(C(F)F)c3)C=C2F)N=C(N)N([C@H](COC(=O)NC(C)(C)C)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]-2-fluoro-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-tert-butylcarbamate?

The InChIKey is GXTXMJGLCGMTBE-DDNMIIFDSA-N. The full InChI is InChI=1S/C34H41ClF3N9O3/c1-31(2,3)17-34(33(7)11-10-19(13-25(33)36)21-14-42-46(15-21)28(37)38)27(48)47(29(39)43-34)24(16-50-30(49)44-32(4,5)6)20-8-9-23(35)22(12-20)26-40-18-41-45-26/h8-10,12-15,18,24,28H,11,16-17H2,1-7H3,(H2,39,43)(H,44,49)(H,40,41,45)/t24-,33?,34+/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluoro-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-tert-butylcarbamate has a molecular weight of 716.21 g/mol, XLogP of 6.96, 9 rotatable bonds, 3 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]-2-fluoro-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-tert-butylcarbamate is sourced from PubChem (CID 155110328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).