azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid

C39H39F3N8O5S — CID 175175567

About azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid

azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid (PubChem CID 175175567) has the molecular formula C39H39F3N8O5S and a molecular weight of 788.85 g/mol. Its IUPAC name is azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid.

Molecular Properties

• Compound Name: azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid
• PubChem CID: 175175567
• Molecular Formula: C39H39F3N8O5S
• Molecular Weight: 788.85 g/mol
• Exact Mass: 788.27
• IUPAC Name: azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid
• SMILES: CCC(NC(=O)n1c(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O)c1ccc(Cc2cc(S(=O)(=O)O)c(C)c(C)c2C)[nH]1.N
• InChI: InChI=1S/C39H36F3N7O5S.H3N/c1-6-32(33-15-12-29(45-33)18-27-19-35(55(52,53)54)24(4)22(2)23(27)3)46-37(50)48-36(34-16-17-44-49(34)30-13-10-26(21-43)11-14-30)25(5)47(38(48)51)31-9-7-8-28(20-31)39(40,41)42;/h7-17,19-20,32,45H,6,18H2,1-5H3,(H,46,50)(H,52,53,54);1H3
• InChIKey: GORLNOWQWMDSBU-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 202.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.85
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid (CID 175175567) is azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid.

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

The canonical SMILES for azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid is CCC(NC(=O)n1c(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O)c1ccc(Cc2cc(S(=O)(=O)O)c(C)c(C)c2C)[nH]1.N.

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

The InChIKey is GORLNOWQWMDSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N7O5S.H3N/c1-6-32(33-15-12-29(45-33)18-27-19-35(55(52,53)54)24(4)22(2)23(27)3)46-37(50)48-36(34-16-17-44-49(34)30-13-10-26(21-43)11-14-30)25(5)47(38(48)51)31-9-7-8-28(20-31)39(40,41)42;/h7-17,19-20,32,45H,6,18H2,1-5H3,(H,46,50)(H,52,53,54);1H3.

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

azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid has a molecular weight of 788.85 g/mol, XLogP of 7.65, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azane;5-[[5-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1H-pyrrol-2-yl]methyl]-2,3,4-trimethylbenzenesulfonic acid is sourced from PubChem (CID 175175567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).