5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid

C40H35F3N6O5S — CID 162373300

About 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid

5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid (PubChem CID 162373300) has the molecular formula C40H35F3N6O5S and a molecular weight of 768.82 g/mol. Its IUPAC name is 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid
• PubChem CID: 162373300
• Molecular Formula: C40H35F3N6O5S
• Molecular Weight: 768.82 g/mol
• Exact Mass: 768.23
• IUPAC Name: 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid
• SMILES: Cc1c(Cc2ccc([C@H](C)NC(=O)n3c(-c4ccnn4-c4ccc(C#N)cc4)c(C)n(-c4cccc(C(F)(F)F)c4)c3=O)cc2)cc(S(=O)(=O)O)c(C)c1C
• InChI: InChI=1S/C40H35F3N6O5S/c1-23-24(2)31(20-36(25(23)3)55(52,53)54)19-28-9-13-30(14-10-28)26(4)46-38(50)48-37(35-17-18-45-49(35)33-15-11-29(22-44)12-16-33)27(5)47(39(48)51)34-8-6-7-32(21-34)40(41,42)43/h6-18,20-21,26H,19H2,1-5H3,(H,46,50)(H,52,53,54)/t26-/m0/s1
• InChIKey: FBSGZTYGPREBCL-SANMLTNESA-N
• XLogP: 7.77
• TPSA: 152.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.82
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid?

The IUPAC name of 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid (CID 162373300) is 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid.

What is the SMILES notation for 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid?

The canonical SMILES for 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid is Cc1c(Cc2ccc([C@H](C)NC(=O)n3c(-c4ccnn4-c4ccc(C#N)cc4)c(C)n(-c4cccc(C(F)(F)F)c4)c3=O)cc2)cc(S(=O)(=O)O)c(C)c1C.

What is the InChIKey of 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid?

The InChIKey is FBSGZTYGPREBCL-SANMLTNESA-N. The full InChI is InChI=1S/C40H35F3N6O5S/c1-23-24(2)31(20-36(25(23)3)55(52,53)54)19-28-9-13-30(14-10-28)26(4)46-38(50)48-37(35-17-18-45-49(35)33-15-11-29(22-44)12-16-33)27(5)47(39(48)51)34-8-6-7-32(21-34)40(41,42)43/h6-18,20-21,26H,19H2,1-5H3,(H,46,50)(H,52,53,54)/t26-/m0/s1.

What are the key properties of 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid?

5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid has a molecular weight of 768.82 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl]-2,3,4-trimethylbenzenesulfonic acid is sourced from PubChem (CID 162373300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).