2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid

C26H23F3N2O4S — CID 90004257

IUPAC2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
SMILESCc1cc(Cc2cc3cc(C(F)(F)F)cnc3n2S(=O)(=O)c2cccc(C(C)C)c2)ccc1C(=O)O
InChIInChI=1S/C26H23F3N2O4S/c1-15(2)18-5-4-6-22(13-18)36(34,35)31-21(10-17-7-8-23(25(32)33)16(3)9-17)12-19-11-20(26(27,28)29)14-30-24(19)31/h4-9,11-15H,10H2,1-3H3,(H,32,33)
InChIKeyZVAICOHCMCANNJ-UHFFFAOYSA-N
MW516.54 g/mol
LogP6.01
Rot. Bonds6

About 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid

2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid (PubChem CID 90004257) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
PubChem CID90004257
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
SMILESCc1cc(Cc2cc3cc(C(F)(F)F)cnc3n2S(=O)(=O)c2cccc(C(C)C)c2)ccc1C(=O)O
InChIInChI=1S/C26H23F3N2O4S/c1-15(2)18-5-4-6-22(13-18)36(34,35)31-21(10-17-7-8-23(25(32)33)16(3)9-17)12-19-11-20(26(27,28)29)14-30-24(19)31/h4-9,11-15H,10H2,1-3H3,(H,32,33)
InChIKeyZVAICOHCMCANNJ-UHFFFAOYSA-N
XLogP6.01
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid (CID 90004257) is 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid is Cc1cc(Cc2cc3cc(C(F)(F)F)cnc3n2S(=O)(=O)c2cccc(C(C)C)c2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The InChIKey is ZVAICOHCMCANNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-15(2)18-5-4-6-22(13-18)36(34,35)31-21(10-17-7-8-23(25(32)33)16(3)9-17)12-19-11-20(26(27,28)29)14-30-24(19)31/h4-9,11-15H,10H2,1-3H3,(H,32,33).
What are the key properties of 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid has a molecular weight of 516.54 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 90004257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).