[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate

C34H35ClF4N8O3 — CID 139304871

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate (PubChem CID 139304871) has the molecular formula C34H35ClF4N8O3 and a molecular weight of 715.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate
• PubChem CID: 139304871
• Molecular Formula: C34H35ClF4N8O3
• Molecular Weight: 715.15 g/mol
• Exact Mass: 714.25
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3cn(C(F)F)cn3)c2)C1=O
• InChI: InChI=1S/C34H35ClF4N8O3/c1-33(2,3)17-34(22-7-4-19(5-8-22)21-13-42-46(14-21)30(38)39)28(48)47(31(40)44-34)27(16-50-32(49)43-23-9-10-23)20-6-11-25(35)24(12-20)26-15-45(18-41-26)29(36)37/h4-8,11-15,18,23,27,29-30H,9-10,16-17H2,1-3H3,(H2,40,44)(H,43,49)/t27-,34-/m1/s1
• InChIKey: OPSFIOYSJJIXAG-QRRWFCJLSA-N
• XLogP: 7.28
• TPSA: 132.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.15
LogP ≤ 5	7.28
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]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate (CID 139304871) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3cn(C(F)F)cn3)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate?

The InChIKey is OPSFIOYSJJIXAG-QRRWFCJLSA-N. The full InChI is InChI=1S/C34H35ClF4N8O3/c1-33(2,3)17-34(22-7-4-19(5-8-22)21-13-42-46(14-21)30(38)39)28(48)47(31(40)44-34)27(16-50-32(49)43-23-9-10-23)20-6-11-25(35)24(12-20)26-15-45(18-41-26)29(36)37/h4-8,11-15,18,23,27,29-30H,9-10,16-17H2,1-3H3,(H2,40,44)(H,43,49)/t27-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate has a molecular weight of 715.15 g/mol, XLogP of 7.28, 11 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]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 139304871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).