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

C21H22F2N2O4S — CID 135278579

IUPAC4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(OCC2CC(F)(F)C2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C21H22F2N2O4S/c1-3-30(27,28)15-4-5-19(29-12-14-10-21(22,23)11-14)18(9-15)17-8-13(2)25(26)20-16(17)6-7-24-20/h4-9,14,26H,3,10-12H2,1-2H3
InChIKeyMYSVRABODJHMPZ-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.42
Rot. Bonds6

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

4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 135278579) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
PubChem CID135278579
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(OCC2CC(F)(F)C2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C21H22F2N2O4S/c1-3-30(27,28)15-4-5-19(29-12-14-10-21(22,23)11-14)18(9-15)17-8-13(2)25(26)20-16(17)6-7-24-20/h4-9,14,26H,3,10-12H2,1-2H3
InChIKeyMYSVRABODJHMPZ-UHFFFAOYSA-N
XLogP4.42
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.42
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-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (CID 135278579) is 4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is CCS(=O)(=O)c1ccc(OCC2CC(F)(F)C2)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of 4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The InChIKey is MYSVRABODJHMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-3-30(27,28)15-4-5-19(29-12-14-10-21(22,23)11-14)18(9-15)17-8-13(2)25(26)20-16(17)6-7-24-20/h4-9,14,26H,3,10-12H2,1-2H3.
What are the key properties of 4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 436.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,3-difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135278579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).