4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

C22H18F2N2O4S — CID 135278771

IUPAC4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C22H18F2N2O4S/c1-3-31(28,29)15-5-7-20(30-21-6-4-14(23)11-19(21)24)18(12-15)17-10-13(2)26(27)22-16(17)8-9-25-22/h4-12,27H,3H2,1-2H3
InChIKeyCNGHULRCQDGJFP-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.06
Rot. Bonds5

About 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 135278771) has the molecular formula C22H18F2N2O4S and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
PubChem CID135278771
Molecular FormulaC22H18F2N2O4S
Molecular Weight444.46 g/mol
Exact Mass444.10
IUPAC Name4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C22H18F2N2O4S/c1-3-31(28,29)15-5-7-20(30-21-6-4-14(23)11-19(21)24)18(12-15)17-10-13(2)26(27)22-16(17)8-9-25-22/h4-12,27H,3H2,1-2H3
InChIKeyCNGHULRCQDGJFP-UHFFFAOYSA-N
XLogP5.06
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (CID 135278771) is 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The InChIKey is CNGHULRCQDGJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4S/c1-3-31(28,29)15-5-7-20(30-21-6-4-14(23)11-19(21)24)18(12-15)17-10-13(2)26(27)22-16(17)8-9-25-22/h4-12,27H,3H2,1-2H3.
What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 444.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135278771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).