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

C26H22BrFN4O2S — CID 90031306

IUPAC5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C26H22BrFN4O2S/c1-16-7-9-22(10-8-16)35(33,34)32-15-24(23-12-20(27)13-29-26(23)32)25-17(2)30-31(18(25)3)14-19-5-4-6-21(28)11-19/h4-13,15H,14H2,1-3H3
InChIKeyAKRQPJMLSSDFRC-UHFFFAOYSA-N
MW553.46 g/mol
LogP6.01
Rot. Bonds5

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

5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90031306) has the molecular formula C26H22BrFN4O2S and a molecular weight of 553.46 g/mol. Its IUPAC name is 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90031306
Molecular FormulaC26H22BrFN4O2S
Molecular Weight553.46 g/mol
Exact Mass552.06
IUPAC Name5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(Br)cnc32)cc1
InChIInChI=1S/C26H22BrFN4O2S/c1-16-7-9-22(10-8-16)35(33,34)32-15-24(23-12-20(27)13-29-26(23)32)25-17(2)30-31(18(25)3)14-19-5-4-6-21(28)11-19/h4-13,15H,14H2,1-3H3
InChIKeyAKRQPJMLSSDFRC-UHFFFAOYSA-N
XLogP6.01
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.46
LogP ≤ 56.01
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]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90031306) is 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is AKRQPJMLSSDFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O2S/c1-16-7-9-22(10-8-16)35(33,34)32-15-24(23-12-20(27)13-29-26(23)32)25-17(2)30-31(18(25)3)14-19-5-4-6-21(28)11-19/h4-13,15H,14H2,1-3H3.
What are the key properties of 5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 553.46 g/mol, XLogP of 6.01, 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]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90031306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).