[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate

C34H34ClF7N8O3 — CID 146980125

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate (PubChem CID 146980125) has the molecular formula C34H34ClF7N8O3 and a molecular weight of 771.14 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate
• PubChem CID: 146980125
• Molecular Formula: C34H34ClF7N8O3
• Molecular Weight: 771.14 g/mol
• Exact Mass: 770.23
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate
• SMILES: CC(C)(F)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC(C)(C)C(F)F)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O
• InChI: InChI=1S/C34H34ClF7N8O3/c1-32(2,27(36)37)12-25(51)53-15-24(19-7-10-23(35)22(11-19)26-44-17-46-50(26)30(40)41)49-28(52)34(47-31(49)43,16-33(3,4)42)21-8-5-18(6-9-21)20-13-45-48(14-20)29(38)39/h5-11,13-14,17,24,27,29-30H,12,15-16H2,1-4H3,(H2,43,47)/t24-,34-/m1/s1
• InChIKey: AODKMDSGFDDUGW-PBUKZNKTSA-N
• XLogP: 7.71
• TPSA: 133.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.14
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
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-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate (CID 146980125) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate is CC(C)(F)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC(C)(C)C(F)F)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?

The InChIKey is AODKMDSGFDDUGW-PBUKZNKTSA-N. The full InChI is InChI=1S/C34H34ClF7N8O3/c1-32(2,27(36)37)12-25(51)53-15-24(19-7-10-23(35)22(11-19)26-44-17-46-50(26)30(40)41)49-28(52)34(47-31(49)43,16-33(3,4)42)21-8-5-18(6-9-21)20-13-45-48(14-20)29(38)39/h5-11,13-14,17,24,27,29-30H,12,15-16H2,1-4H3,(H2,43,47)/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-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate has a molecular weight of 771.14 g/mol, XLogP of 7.71, 14 rotatable bonds, 1 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-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4-difluoro-3,3-dimethylbutanoate is sourced from PubChem (CID 146980125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).