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

C34H35ClF7N9O3 — CID 139305117

About [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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 139305117) has the molecular formula C34H35ClF7N9O3 and a molecular weight of 786.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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: 139305117
• Molecular Formula: C34H35ClF7N9O3
• Molecular Weight: 786.15 g/mol
• Exact Mass: 785.24
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@]1(C2C=CC(c3ccnn3C(F)F)=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/C34H35ClF7N9O3/c1-31(2,3)16-33(20-7-4-18(5-8-20)22-10-13-45-51(22)28(38)39)27(52)49(29(43)47-33)24(15-54-30(53)48-32(11-12-32)34(40,41)42)19-6-9-21(35)23(14-19)50-26(25(36)37)44-17-46-50/h4-7,9-10,13-14,17,20,24-25,28H,8,11-12,15-16H2,1-3H3,(H2,43,47)(H,48,53)/t20?,24-,33-/m1/s1
• InChIKey: HHSCFCQXZAESPA-XZWMSOITSA-N
• XLogP: 7.30
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.15
LogP ≤ 5	7.30
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-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305117) is [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(C2C=CC(c3ccnn3C(F)F)=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-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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 HHSCFCQXZAESPA-XZWMSOITSA-N. The full InChI is InChI=1S/C34H35ClF7N9O3/c1-31(2,3)16-33(20-7-4-18(5-8-20)22-10-13-45-51(22)28(38)39)27(52)49(29(43)47-33)24(15-54-30(53)48-32(11-12-32)34(40,41)42)19-6-9-21(35)23(14-19)50-26(25(36)37)44-17-46-50/h4-7,9-10,13-14,17,20,24-25,28H,8,11-12,15-16H2,1-3H3,(H2,43,47)(H,48,53)/t20?,24-,33-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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-[4-[2-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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 786.15 g/mol, XLogP of 7.30, 11 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-(difluoromethyl)pyrazol-3-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-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 139305117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).