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

C26H22F4N2O4S — CID 53303673

IUPAC4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)c(F)c3)cc3cc(C(F)(F)F)ncc32)c1
InChIInChI=1S/C26H22F4N2O4S/c1-25(2,3)17-5-4-6-19(13-17)37(35,36)32-18(9-15-7-8-20(24(33)34)21(27)10-15)11-16-12-23(26(28,29)30)31-14-22(16)32/h4-8,10-14H,9H2,1-3H3,(H,33,34)
InChIKeyBRBLEWLWJGNEET-UHFFFAOYSA-N
MW534.53 g/mol
LogP6.02
Rot. Bonds5

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

4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid (PubChem CID 53303673) has the molecular formula C26H22F4N2O4S and a molecular weight of 534.53 g/mol. Its IUPAC name is 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid
PubChem CID53303673
Molecular FormulaC26H22F4N2O4S
Molecular Weight534.53 g/mol
Exact Mass534.12
IUPAC Name4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)c(F)c3)cc3cc(C(F)(F)F)ncc32)c1
InChIInChI=1S/C26H22F4N2O4S/c1-25(2,3)17-5-4-6-19(13-17)37(35,36)32-18(9-15-7-8-20(24(33)34)21(27)10-15)11-16-12-23(26(28,29)30)31-14-22(16)32/h4-8,10-14H,9H2,1-3H3,(H,33,34)
InChIKeyBRBLEWLWJGNEET-UHFFFAOYSA-N
XLogP6.02
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid (CID 53303673) is 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid is CC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)c(F)c3)cc3cc(C(F)(F)F)ncc32)c1.
What is the InChIKey of 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is BRBLEWLWJGNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O4S/c1-25(2,3)17-5-4-6-19(13-17)37(35,36)32-18(9-15-7-8-20(24(33)34)21(27)10-15)11-16-12-23(26(28,29)30)31-14-22(16)32/h4-8,10-14H,9H2,1-3H3,(H,33,34).
What are the key properties of 4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid?
4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 534.53 g/mol, XLogP of 6.02, 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-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 53303673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).