5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine

C20H15BrFN3O2S — CID 175823133

IUPAC5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine
SMILESCc1ccc(S(=O)(=O)n2cc(Nc3ccc(F)cc3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C20H15BrFN3O2S/c1-13-2-8-17(9-3-13)28(26,27)25-12-19(18-10-14(21)11-23-20(18)25)24-16-6-4-15(22)5-7-16/h2-12,24H,1H3
InChIKeyVQQPFFUSUCBCRY-UHFFFAOYSA-N
MW460.33 g/mol
LogP5.23
Rot. Bonds4

About 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine

5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine (PubChem CID 175823133) has the molecular formula C20H15BrFN3O2S and a molecular weight of 460.33 g/mol. Its IUPAC name is 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine
PubChem CID175823133
Molecular FormulaC20H15BrFN3O2S
Molecular Weight460.33 g/mol
Exact Mass459.01
IUPAC Name5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine
SMILESCc1ccc(S(=O)(=O)n2cc(Nc3ccc(F)cc3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C20H15BrFN3O2S/c1-13-2-8-17(9-3-13)28(26,27)25-12-19(18-10-14(21)11-23-20(18)25)24-16-6-4-15(22)5-7-16/h2-12,24H,1H3
InChIKeyVQQPFFUSUCBCRY-UHFFFAOYSA-N
XLogP5.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine?
The IUPAC name of 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine (CID 175823133) is 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine.
What is the SMILES notation for 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine?
The canonical SMILES for 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine is Cc1ccc(S(=O)(=O)n2cc(Nc3ccc(F)cc3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine?
The InChIKey is VQQPFFUSUCBCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O2S/c1-13-2-8-17(9-3-13)28(26,27)25-12-19(18-10-14(21)11-23-20(18)25)24-16-6-4-15(22)5-7-16/h2-12,24H,1H3.
What are the key properties of 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine?
5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine has a molecular weight of 460.33 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine is sourced from PubChem (CID 175823133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).