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

C27H20F3N3O4S — CID 70663052

IUPAC4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCn1ccc(-c2cccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)cc4)cc4cc(C(F)(F)F)ccc43)c2)n1
InChIInChI=1S/C27H20F3N3O4S/c1-32-12-11-24(31-32)19-3-2-4-23(16-19)38(36,37)33-22(13-17-5-7-18(8-6-17)26(34)35)15-20-14-21(27(28,29)30)9-10-25(20)33/h2-12,14-16H,13H2,1H3,(H,34,35)
InChIKeyRBQVYYPHQUPAJW-UHFFFAOYSA-N
MW539.54 g/mol
LogP5.59
Rot. Bonds6

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

4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70663052) has the molecular formula C27H20F3N3O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is 4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70663052
Molecular FormulaC27H20F3N3O4S
Molecular Weight539.54 g/mol
Exact Mass539.11
IUPAC Name4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCn1ccc(-c2cccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)cc4)cc4cc(C(F)(F)F)ccc43)c2)n1
InChIInChI=1S/C27H20F3N3O4S/c1-32-12-11-24(31-32)19-3-2-4-23(16-19)38(36,37)33-22(13-17-5-7-18(8-6-17)26(34)35)15-20-14-21(27(28,29)30)9-10-25(20)33/h2-12,14-16H,13H2,1H3,(H,34,35)
InChIKeyRBQVYYPHQUPAJW-UHFFFAOYSA-N
XLogP5.59
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70663052) is 4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is Cn1ccc(-c2cccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)cc4)cc4cc(C(F)(F)F)ccc43)c2)n1.
What is the InChIKey of 4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is RBQVYYPHQUPAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4S/c1-32-12-11-24(31-32)19-3-2-4-23(16-19)38(36,37)33-22(13-17-5-7-18(8-6-17)26(34)35)15-20-14-21(27(28,29)30)9-10-25(20)33/h2-12,14-16H,13H2,1H3,(H,34,35).
What are the key properties of 4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 539.54 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(1-methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70663052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).