[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate

C36H39ClF6N8O3 — CID 158368970

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate (PubChem CID 158368970) has the molecular formula C36H39ClF6N8O3 and a molecular weight of 781.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate
• PubChem CID: 158368970
• Molecular Formula: C36H39ClF6N8O3
• Molecular Weight: 781.20 g/mol
• Exact Mass: 780.27
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate
• SMILES: CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N
• InChI: InChI=1S/C36H39ClF6N8O3/c1-20(38)33(2,3)14-28(52)54-17-27(22-9-12-26(37)25(13-22)29-45-19-47-49(29)6)51-30(53)35(48-32(51)44,18-34(4,5)36(41,42)43)24-10-7-21(8-11-24)23-15-46-50(16-23)31(39)40/h7-13,15-16,19-20,27,31H,14,17-18H2,1-6H3,(H2,44,48)/t20?,27-,35-/m1/s1
• InChIKey: MEODZRRAAFRWKX-MOTXOKHXSA-N
• XLogP: 7.78
• TPSA: 133.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.20
LogP ≤ 5	7.78
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]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate (CID 158368970) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate is CC(F)C(C)(C)CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate?

The InChIKey is MEODZRRAAFRWKX-MOTXOKHXSA-N. The full InChI is InChI=1S/C36H39ClF6N8O3/c1-20(38)33(2,3)14-28(52)54-17-27(22-9-12-26(37)25(13-22)29-45-19-47-49(29)6)51-30(53)35(48-32(51)44,18-34(4,5)36(41,42)43)24-10-7-21(8-11-24)23-15-46-50(16-23)31(39)40/h7-13,15-16,19-20,27,31H,14,17-18H2,1-6H3,(H2,44,48)/t20?,27-,35-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate has a molecular weight of 781.20 g/mol, XLogP of 7.78, 13 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]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethyl] 4-fluoro-3,3-dimethylpentanoate is sourced from PubChem (CID 158368970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).