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

C26H23F3N2O4S — CID 90004256

IUPAC4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid
SMILESCC(C)c1cccc(S(=O)(=O)n2c(CCc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)cnc32)c1
InChIInChI=1S/C26H23F3N2O4S/c1-16(2)19-4-3-5-23(14-19)36(34,35)31-22(11-8-17-6-9-18(10-7-17)25(32)33)13-20-12-21(26(27,28)29)15-30-24(20)31/h3-7,9-10,12-16H,8,11H2,1-2H3,(H,32,33)
InChIKeyDNSLEIKAXHYOCH-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.90
Rot. Bonds7

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

4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid (PubChem CID 90004256) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid
PubChem CID90004256
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid
SMILESCC(C)c1cccc(S(=O)(=O)n2c(CCc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)cnc32)c1
InChIInChI=1S/C26H23F3N2O4S/c1-16(2)19-4-3-5-23(14-19)36(34,35)31-22(11-8-17-6-9-18(10-7-17)25(32)33)13-20-12-21(26(27,28)29)15-30-24(20)31/h3-7,9-10,12-16H,8,11H2,1-2H3,(H,32,33)
InChIKeyDNSLEIKAXHYOCH-UHFFFAOYSA-N
XLogP5.90
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid (CID 90004256) is 4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid is CC(C)c1cccc(S(=O)(=O)n2c(CCc3ccc(C(=O)O)cc3)cc3cc(C(F)(F)F)cnc32)c1.
What is the InChIKey of 4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid?
The InChIKey is DNSLEIKAXHYOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-16(2)19-4-3-5-23(14-19)36(34,35)31-22(11-8-17-6-9-18(10-7-17)25(32)33)13-20-12-21(26(27,28)29)15-30-24(20)31/h3-7,9-10,12-16H,8,11H2,1-2H3,(H,32,33).
What are the key properties of 4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid?
4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid has a molecular weight of 516.54 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 90004256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).