[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate

C36H38ClF5N8O3 — CID 157286228

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (PubChem CID 157286228) has the molecular formula C36H38ClF5N8O3 and a molecular weight of 761.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
• PubChem CID: 157286228
• Molecular Formula: C36H38ClF5N8O3
• Molecular Weight: 761.20 g/mol
• Exact Mass: 760.27
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
• SMILES: Cn1ccc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC4(C(C)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)c(F)c2)n1
• InChI: InChI=1S/C36H38ClF5N8O3/c1-33(2,3)18-36(22-8-6-20(14-24(22)38)25-10-13-48(5)47-25)31(52)49(32(43)46-36)27(17-53-28(51)16-35(11-12-35)34(4,41)42)21-7-9-23(37)26(15-21)50-30(29(39)40)44-19-45-50/h6-10,13-15,19,27,29H,11-12,16-18H2,1-5H3,(H2,43,46)/t27-,36-/m1/s1
• InChIKey: SSJATEBLHYRAMJ-CXNHSUMOSA-N
• XLogP: 7.30
• TPSA: 133.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.20
LogP ≤ 5	7.30
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-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (CID 157286228) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is Cn1ccc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)CC4(C(C)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)c(F)c2)n1.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

The InChIKey is SSJATEBLHYRAMJ-CXNHSUMOSA-N. The full InChI is InChI=1S/C36H38ClF5N8O3/c1-33(2,3)18-36(22-8-6-20(14-24(22)38)25-10-13-48(5)47-25)31(52)49(32(43)46-36)27(17-53-28(51)16-35(11-12-35)34(4,41)42)21-7-9-23(37)26(15-21)50-30(29(39)40)44-19-45-50/h6-10,13-15,19,27,29H,11-12,16-18H2,1-5H3,(H2,43,46)/t27-,36-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate has a molecular weight of 761.20 g/mol, XLogP of 7.30, 12 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-(2,2-dimethylpropyl)-4-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is sourced from PubChem (CID 157286228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).