4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C28H22F3N3O4S — CID 70663021

IUPAC4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)cc4)cc4cc(C(F)(F)F)ccc43)cc2)n1
InChIInChI=1S/C28H22F3N3O4S/c1-17-13-18(2)33(32-17)23-8-10-25(11-9-23)39(37,38)34-24(14-19-3-5-20(6-4-19)27(35)36)16-21-15-22(28(29,30)31)7-12-26(21)34/h3-13,15-16H,14H2,1-2H3,(H,35,36)
InChIKeySXEKZVHUBDQHOO-UHFFFAOYSA-N
MW553.56 g/mol
LogP5.99
Rot. Bonds6

About 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70663021) has the molecular formula C28H22F3N3O4S and a molecular weight of 553.56 g/mol. Its IUPAC name is 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70663021
Molecular FormulaC28H22F3N3O4S
Molecular Weight553.56 g/mol
Exact Mass553.13
IUPAC Name4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)cc4)cc4cc(C(F)(F)F)ccc43)cc2)n1
InChIInChI=1S/C28H22F3N3O4S/c1-17-13-18(2)33(32-17)23-8-10-25(11-9-23)39(37,38)34-24(14-19-3-5-20(6-4-19)27(35)36)16-21-15-22(28(29,30)31)7-12-26(21)34/h3-13,15-16H,14H2,1-2H3,(H,35,36)
InChIKeySXEKZVHUBDQHOO-UHFFFAOYSA-N
XLogP5.99
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid
CID 10047220
4-[1-[2-(Trifluoromethyl)phenyl]sulfonylindazol-3-yl]benzoic acid
CID 60162810
4-[5-(3,5-Di-tert-butylphenyl)-1-[4-(dimethylsulfamoyl)phenyl]pyrazol-3-yl]benzoic Acid
CID 89543344
4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl](11C)benzoic acid
CID 56673329
4-[5-Difluoromethyl-2-(4-sulfamoyl-phenyl)-2H-pyrazol-3-yl]-benzoic acid
CID 10668272
1-(3,5-Difluorophenyl)sulfonyl-2-phenylindole-5-carboxylic acid
CID 146604840
1-(4-Sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid
CID 21467459
1-(4-Methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid
CID 21467496
3-(Difluoromethyl)-1-(4-sulfamoylphenyl)benzo[g]indazole-7-carboxylic acid
CID 21467498
3-(Difluoromethyl)-1-(4-methylsulfonylphenyl)benzo[g]indazole-7-carboxylic acid
CID 21467521
4-[[2-[3-[[4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-3-oxopropyl]phenyl]diazenyl]benzoic acid
CID 46829613
4-[[1-(3-Propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 51001878

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70663021) is 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is Cc1cc(C)n(-c2ccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)cc4)cc4cc(C(F)(F)F)ccc43)cc2)n1.
What is the InChIKey of 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is SXEKZVHUBDQHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O4S/c1-17-13-18(2)33(32-17)23-8-10-25(11-9-23)39(37,38)34-24(14-19-3-5-20(6-4-19)27(35)36)16-21-15-22(28(29,30)31)7-12-26(21)34/h3-13,15-16H,14H2,1-2H3,(H,35,36).
What are the key properties of 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 553.56 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70663021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).