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

C24H18BrFN4O2S — CID 118200974

IUPAC5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H18BrFN4O2S/c1-16-5-7-21(8-6-16)33(31,32)30-15-23(22-10-19(25)12-27-24(22)30)18-11-28-29(14-18)13-17-3-2-4-20(26)9-17/h2-12,14-15H,13H2,1H3
InChIKeyUEKHMDNIRAELBH-UHFFFAOYSA-N
MW525.40 g/mol
LogP5.40
Rot. Bonds5

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

5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 118200974) has the molecular formula C24H18BrFN4O2S and a molecular weight of 525.40 g/mol. Its IUPAC name is 5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID118200974
Molecular FormulaC24H18BrFN4O2S
Molecular Weight525.40 g/mol
Exact Mass524.03
IUPAC Name5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H18BrFN4O2S/c1-16-5-7-21(8-6-16)33(31,32)30-15-23(22-10-19(25)12-27-24(22)30)18-11-28-29(14-18)13-17-3-2-4-20(26)9-17/h2-12,14-15H,13H2,1H3
InChIKeyUEKHMDNIRAELBH-UHFFFAOYSA-N
XLogP5.40
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 55.40
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-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 118200974) is 5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is UEKHMDNIRAELBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN4O2S/c1-16-5-7-21(8-6-16)33(31,32)30-15-23(22-10-19(25)12-27-24(22)30)18-11-28-29(14-18)13-17-3-2-4-20(26)9-17/h2-12,14-15H,13H2,1H3.
What are the key properties of 5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 525.40 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118200974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).