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

C₃₅H₃₅ClF₆N₈O₃ — CID 158064318

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

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate (PubChem CID 158064318) has the molecular formula C₃₅H₃₅ClF₆N₈O₃ and a molecular weight of 765.16 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate
• PubChem CID: 158064318
• Molecular Formula: C₃₅H₃₅ClF₆N₈O₃
• Molecular Weight: 765.16 g/mol
• Exact Mass: 764.24
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)c(F)c2)N=C(N)N([C@H](COC(=O)C[C@@H]2CC2(C)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C35H35ClF6N8O3/c1-33(2,3)16-35(20-6-7-22(24(37)10-20)19-13-45-48(14-19)31(40)41)30(52)49(32(43)47-35)26(15-53-27(51)11-21-12-34(21,4)42)18-5-8-23(36)25(9-18)50-29(28(38)39)44-17-46-50/h5-10,13-14,17,21,26,28,31H,11-12,15-16H2,1-4H3,(H2,43,47)/t21-,26-,34?,35-/m1/s1
• InChIKey: CGVKRANXSQLPLC-HGMCVZNGSA-N
• XLogP: 7.47
• 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	765.16
LogP ≤ 5	7.47
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]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate (CID 158064318) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)c(F)c2)N=C(N)N([C@H](COC(=O)C[C@@H]2CC2(C)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

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

The InChIKey is CGVKRANXSQLPLC-HGMCVZNGSA-N. The full InChI is InChI=1S/C35H35ClF6N8O3/c1-33(2,3)16-35(20-6-7-22(24(37)10-20)19-13-45-48(14-19)31(40)41)30(52)49(32(43)47-35)26(15-53-27(51)11-21-12-34(21,4)42)18-5-8-23(36)25(9-18)50-29(28(38)39)44-17-46-50/h5-10,13-14,17,21,26,28,31H,11-12,15-16H2,1-4H3,(H2,43,47)/t21-,26-,34?,35-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate has a molecular weight of 765.16 g/mol, XLogP of 7.47, 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-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[(1R)-2-fluoro-2-methylcyclopropyl]acetate is sourced from PubChem (CID 158064318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158064318 — identifiers, structure, computed properties (public domain)

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