5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C25H20BrFN4O2S — CID 118524027

IUPAC5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4cccc(F)c4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H20BrFN4O2S/c1-17-5-7-22(8-6-17)34(32,33)31-16-24(23-12-20(26)14-28-25(23)31)19-13-29-30(15-19)10-9-18-3-2-4-21(27)11-18/h2-8,11-16H,9-10H2,1H3
InChIKeyGGCJIYKWYVBPPT-UHFFFAOYSA-N
MW539.43 g/mol
LogP5.59
Rot. Bonds6

About 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 118524027) has the molecular formula C25H20BrFN4O2S and a molecular weight of 539.43 g/mol. Its IUPAC name is 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID118524027
Molecular FormulaC25H20BrFN4O2S
Molecular Weight539.43 g/mol
Exact Mass538.05
IUPAC Name5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4cccc(F)c4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H20BrFN4O2S/c1-17-5-7-22(8-6-17)34(32,33)31-16-24(23-12-20(26)14-28-25(23)31)19-13-29-30(15-19)10-9-18-3-2-4-21(27)11-18/h2-8,11-16H,9-10H2,1H3
InChIKeyGGCJIYKWYVBPPT-UHFFFAOYSA-N
XLogP5.59
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 118524027) is 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4cccc(F)c4)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is GGCJIYKWYVBPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O2S/c1-17-5-7-22(8-6-17)34(32,33)31-16-24(23-12-20(26)14-28-25(23)31)19-13-29-30(15-19)10-9-18-3-2-4-21(27)11-18/h2-8,11-16H,9-10H2,1H3.
What are the key properties of 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 539.43 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-[2-(3-fluorophenyl)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118524027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).