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

C26H23F3N2O4S — CID 90004735

IUPAC4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)C(c2ccc(C(=O)O)cc2)c2cc3cc(C(F)(F)F)cnc3[nH]2)c1
InChIInChI=1S/C26H23F3N2O4S/c1-25(2,3)18-5-4-6-20(13-18)36(34,35)22(15-7-9-16(10-8-15)24(32)33)21-12-17-11-19(26(27,28)29)14-30-23(17)31-21/h4-14,22H,1-3H3,(H,30,31)(H,32,33)
InChIKeyUXUPNWPJWPWTBQ-UHFFFAOYSA-N
MW516.54 g/mol
LogP6.14
Rot. Bonds5

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

4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid (PubChem CID 90004735) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
PubChem CID90004735
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)C(c2ccc(C(=O)O)cc2)c2cc3cc(C(F)(F)F)cnc3[nH]2)c1
InChIInChI=1S/C26H23F3N2O4S/c1-25(2,3)18-5-4-6-20(13-18)36(34,35)22(15-7-9-16(10-8-15)24(32)33)21-12-17-11-19(26(27,28)29)14-30-23(17)31-21/h4-14,22H,1-3H3,(H,30,31)(H,32,33)
InChIKeyUXUPNWPJWPWTBQ-UHFFFAOYSA-N
XLogP6.14
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid (CID 90004735) is 4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid is CC(C)(C)c1cccc(S(=O)(=O)C(c2ccc(C(=O)O)cc2)c2cc3cc(C(F)(F)F)cnc3[nH]2)c1.
What is the InChIKey of 4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The InChIKey is UXUPNWPJWPWTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-25(2,3)18-5-4-6-20(13-18)36(34,35)22(15-7-9-16(10-8-15)24(32)33)21-12-17-11-19(26(27,28)29)14-30-23(17)31-21/h4-14,22H,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid has a molecular weight of 516.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 90004735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).