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

C27H25F3N2O4S — CID 71059626

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 Name: 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid
• PubChem CID: 71059626
• Molecular Formula: C27H25F3N2O4S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.15
• IUPAC Name: 4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid
• SMILES: Cc1c(Cc2ccc(C(=O)O)cc2)n(S(=O)(=O)c2cccc(C(C)(C)C)c2)c2ccc(C(F)(F)F)nc12
• InChI: 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)
• InChIKey: TWXSRIIJMNGEHC-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 89.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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).