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

C27H25F3N2O4S — CID 71059626

IUPAC4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid
SMILESCc1c(Cc2ccc(C(=O)O)cc2)n(S(=O)(=O)c2cccc(C(C)(C)C)c2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C27H25F3N2O4S/c1-16-22(14-17-8-10-18(11-9-17)25(33)34)32(21-12-13-23(27(28,29)30)31-24(16)21)37(35,36)20-7-5-6-19(15-20)26(2,3)4/h5-13,15H,14H2,1-4H3,(H,33,34)
InChIKeyTWXSRIIJMNGEHC-UHFFFAOYSA-N
MW530.57 g/mol
LogP6.19
Rot. Bonds5

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

4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid (PubChem CID 71059626) has the molecular formula C27H25F3N2O4S and a molecular weight of 530.57 g/mol. Its IUPAC name is 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid
PubChem CID71059626
Molecular FormulaC27H25F3N2O4S
Molecular Weight530.57 g/mol
Exact Mass530.15
IUPAC Name4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid
SMILESCc1c(Cc2ccc(C(=O)O)cc2)n(S(=O)(=O)c2cccc(C(C)(C)C)c2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C27H25F3N2O4S/c1-16-22(14-17-8-10-18(11-9-17)25(33)34)32(21-12-13-23(27(28,29)30)31-24(16)21)37(35,36)20-7-5-6-19(15-20)26(2,3)4/h5-13,15H,14H2,1-4H3,(H,33,34)
InChIKeyTWXSRIIJMNGEHC-UHFFFAOYSA-N
XLogP6.19
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-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 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid (CID 71059626) is 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid is Cc1c(Cc2ccc(C(=O)O)cc2)n(S(=O)(=O)c2cccc(C(C)(C)C)c2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid?
The InChIKey is TWXSRIIJMNGEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4S/c1-16-22(14-17-8-10-18(11-9-17)25(33)34)32(21-12-13-23(27(28,29)30)31-24(16)21)37(35,36)20-7-5-6-19(15-20)26(2,3)4/h5-13,15H,14H2,1-4H3,(H,33,34).
What are the key properties of 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid?
4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid has a molecular weight of 530.57 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 71059626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).