[(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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

C34H36ClF6N9O3 — CID 138551820

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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

[(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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (PubChem CID 138551820) has the molecular formula C34H36ClF6N9O3 and a molecular weight of 768.16 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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.

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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
• PubChem CID: 138551820
• Molecular Formula: C34H36ClF6N9O3
• Molecular Weight: 768.16 g/mol
• Exact Mass: 767.25
• 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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-c3ncn(C(F)F)n3)c2)C1=O
• InChI: InChI=1S/C34H36ClF6N9O3/c1-32(2,3)16-34(21-9-6-18(7-10-21)20-13-44-48(14-20)28(38)39)27(51)50(30(42)45-34)24(15-53-31(52)46-33(4,5)26(36)37)19-8-11-23(35)22(12-19)25-43-17-49(47-25)29(40)41/h6-14,17,24,26,28-29H,15-16H2,1-5H3,(H2,42,45)(H,46,52)/t24-,34-/m1/s1
• InChIKey: OHDNVNJYYUPVKO-PBUKZNKTSA-N
• XLogP: 7.55
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.16
LogP ≤ 5	7.55
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-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?

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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (CID 138551820) 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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.

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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?

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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-c3ncn(C(F)F)n3)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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?

The InChIKey is OHDNVNJYYUPVKO-PBUKZNKTSA-N. The full InChI is InChI=1S/C34H36ClF6N9O3/c1-32(2,3)16-34(21-9-6-18(7-10-21)20-13-44-48(14-20)28(38)39)27(51)50(30(42)45-34)24(15-53-31(52)46-33(4,5)26(36)37)19-8-11-23(35)22(12-19)25-43-17-49(47-25)29(40)41/h6-14,17,24,26,28-29H,15-16H2,1-5H3,(H2,42,45)(H,46,52)/t24-,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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?

[(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)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 768.16 g/mol, XLogP of 7.55, 12 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-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 138551820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).