[4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene

C40H43F3N7O3S+ — CID 145410192

IUPAC[4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene
SMILESC=C/C=C(\C)SOC.Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)NC(C)c2ccc(C[N+](C)(C)C)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H32F3N7O2.C6H10OS/c1-22(26-13-9-25(10-14-26)21-44(3,4)5)40-32(45)42-31(30-17-18-39-43(30)28-15-11-24(20-38)12-16-28)23(2)41(33(42)46)29-8-6-7-27(19-29)34(35,36)37;1-4-5-6(2)8-7-3/h6-19,22H,21H2,1-5H3;4-5H,1H2,2-3H3/p+1/b;6-5+
InChIKeyURSOABVXSUNONC-MXDQRGINSA-O
MW758.89 g/mol
LogP8.59
Rot. Bonds10

About [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene

[4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene (PubChem CID 145410192) has the molecular formula C40H43F3N7O3S+ and a molecular weight of 758.89 g/mol. Its IUPAC name is [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene.

Molecular Properties

Compound Name[4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene
PubChem CID145410192
Molecular FormulaC40H43F3N7O3S+
Molecular Weight758.89 g/mol
Exact Mass758.31
IUPAC Name[4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene
SMILESC=C/C=C(\C)SOC.Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)NC(C)c2ccc(C[N+](C)(C)C)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H32F3N7O2.C6H10OS/c1-22(26-13-9-25(10-14-26)21-44(3,4)5)40-32(45)42-31(30-17-18-39-43(30)28-15-11-24(20-38)12-16-28)23(2)41(33(42)46)29-8-6-7-27(19-29)34(35,36)37;1-4-5-6(2)8-7-3/h6-19,22H,21H2,1-5H3;4-5H,1H2,2-3H3/p+1/b;6-5+
InChIKeyURSOABVXSUNONC-MXDQRGINSA-O
XLogP8.59
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.89
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 155216989
ethyl 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylate
CID 121393702
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[(1R)-1-(3,4-dihydropyridin-4-yl)ethyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 155216977
[2-[(1S)-1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl]-1,3-oxazol-5-yl]methyl-dimethyl-methyliodanuidylazanium
CID 162619117
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 121393735
2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium
CID 162606835
[5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium
CID 140815995
5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene
CID 145410223
4-[5-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606
4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene
CID 145410231
4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 162575876

Frequently Asked Questions

What is the IUPAC name of [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene?
The IUPAC name of [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene (CID 145410192) is [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene.
What is the SMILES notation for [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene?
The canonical SMILES for [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene is C=C/C=C(\C)SOC.Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)NC(C)c2ccc(C[N+](C)(C)C)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene?
The InChIKey is URSOABVXSUNONC-MXDQRGINSA-O. The full InChI is InChI=1S/C34H32F3N7O2.C6H10OS/c1-22(26-13-9-25(10-14-26)21-44(3,4)5)40-32(45)42-31(30-17-18-39-43(30)28-15-11-24(20-38)12-16-28)23(2)41(33(42)46)29-8-6-7-27(19-29)34(35,36)37;1-4-5-6(2)8-7-3/h6-19,22H,21H2,1-5H3;4-5H,1H2,2-3H3/p+1/b;6-5+.
What are the key properties of [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene?
[4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene has a molecular weight of 758.89 g/mol, XLogP of 8.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene is sourced from PubChem (CID 145410192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).