azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate

C40H43F3N8O6S — CID 162373293

IUPACazanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate
SMILESCc1c(CCNC(=O)C2CCC(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.[NH4+]
InChIInChI=1S/C40H40F3N7O6S.H3N/c1-23-24(2)29(20-35(25(23)3)57(54,55)56)16-18-45-37(51)28-10-12-31(13-11-28)47-38(52)49-36(34-17-19-46-50(34)32-14-8-27(22-44)9-15-32)26(4)48(39(49)53)33-7-5-6-30(21-33)40(41,42)43;/h5-9,14-15,17,19-21,28,31H,10-13,16,18H2,1-4H3,(H,45,51)(H,47,52)(H,54,55,56);1H3
InChIKeyGFWSJFQIQLWHHL-UHFFFAOYSA-N
MW820.90 g/mol
LogP6.37
Rot. Bonds9

About azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate

azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate (PubChem CID 162373293) has the molecular formula C40H43F3N8O6S and a molecular weight of 820.90 g/mol. Its IUPAC name is azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate.

Molecular Properties

Compound Nameazanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate
PubChem CID162373293
Molecular FormulaC40H43F3N8O6S
Molecular Weight820.90 g/mol
Exact Mass820.30
IUPAC Nameazanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate
SMILESCc1c(CCNC(=O)C2CCC(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.[NH4+]
InChIInChI=1S/C40H40F3N7O6S.H3N/c1-23-24(2)29(20-35(25(23)3)57(54,55)56)16-18-45-37(51)28-10-12-31(13-11-28)47-38(52)49-36(34-17-19-46-50(34)32-14-8-27(22-44)9-15-32)26(4)48(39(49)53)33-7-5-6-30(21-33)40(41,42)43;/h5-9,14-15,17,19-21,28,31H,10-13,16,18H2,1-4H3,(H,45,51)(H,47,52)(H,54,55,56);1H3
InChIKeyGFWSJFQIQLWHHL-UHFFFAOYSA-N
XLogP6.37
TPSA220.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.90
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate?
The IUPAC name of azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate (CID 162373293) is azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate.
What is the SMILES notation for azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate?
The canonical SMILES for azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate is Cc1c(CCNC(=O)C2CCC(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.[NH4+].
What is the InChIKey of azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate?
The InChIKey is GFWSJFQIQLWHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N7O6S.H3N/c1-23-24(2)29(20-35(25(23)3)57(54,55)56)16-18-45-37(51)28-10-12-31(13-11-28)47-38(52)49-36(34-17-19-46-50(34)32-14-8-27(22-44)9-15-32)26(4)48(39(49)53)33-7-5-6-30(21-33)40(41,42)43;/h5-9,14-15,17,19-21,28,31H,10-13,16,18H2,1-4H3,(H,45,51)(H,47,52)(H,54,55,56);1H3.
What are the key properties of azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate?
azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate has a molecular weight of 820.90 g/mol, XLogP of 6.37, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-[2-[[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexanecarbonyl]amino]ethyl]-2,3,4-trimethylbenzenesulfonate is sourced from PubChem (CID 162373293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).