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

C25H21F3N2O4S — CID 53303300

IUPAC4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)cnc32)cc1
InChIInChI=1S/C25H21F3N2O4S/c1-15(2)17-7-9-22(10-8-17)35(33,34)30-21(11-16-3-5-18(6-4-16)24(31)32)13-19-12-20(25(26,27)28)14-29-23(19)30/h3-10,12-15H,11H2,1-2H3,(H,31,32)
InChIKeyBCDVGUBARMPDME-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.70
Rot. Bonds6

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

4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid (PubChem CID 53303300) has the molecular formula C25H21F3N2O4S and a molecular weight of 502.51 g/mol. Its IUPAC name is 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
PubChem CID53303300
Molecular FormulaC25H21F3N2O4S
Molecular Weight502.51 g/mol
Exact Mass502.12
IUPAC Name4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)cnc32)cc1
InChIInChI=1S/C25H21F3N2O4S/c1-15(2)17-7-9-22(10-8-17)35(33,34)30-21(11-16-3-5-18(6-4-16)24(31)32)13-19-12-20(25(26,27)28)14-29-23(19)30/h3-10,12-15H,11H2,1-2H3,(H,31,32)
InChIKeyBCDVGUBARMPDME-UHFFFAOYSA-N
XLogP5.70
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid (CID 53303300) is 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid is CC(C)c1ccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)cnc32)cc1.
What is the InChIKey of 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The InChIKey is BCDVGUBARMPDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-15(2)17-7-9-22(10-8-17)35(33,34)30-21(11-16-3-5-18(6-4-16)24(31)32)13-19-12-20(25(26,27)28)14-29-23(19)30/h3-10,12-15H,11H2,1-2H3,(H,31,32).
What are the key properties of 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid has a molecular weight of 502.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 53303300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).