2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile

C22H15F2N3O4S — CID 135278768

IUPAC2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile
SMILESCc1cc(-c2cc(S(=O)(=O)CC#N)ccc2Oc2ccc(F)cc2F)c2ccnc-2n1O
InChIInChI=1S/C22H15F2N3O4S/c1-13-10-17(16-6-8-26-22(16)27(13)28)18-12-15(32(29,30)9-7-25)3-5-20(18)31-21-4-2-14(23)11-19(21)24/h2-6,8,10-12,28H,9H2,1H3
InChIKeyCLNPCTJOPHMBNX-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.57
Rot. Bonds5

About 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile

2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile (PubChem CID 135278768) has the molecular formula C22H15F2N3O4S and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile
PubChem CID135278768
Molecular FormulaC22H15F2N3O4S
Molecular Weight455.44 g/mol
Exact Mass455.08
IUPAC Name2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile
SMILESCc1cc(-c2cc(S(=O)(=O)CC#N)ccc2Oc2ccc(F)cc2F)c2ccnc-2n1O
InChIInChI=1S/C22H15F2N3O4S/c1-13-10-17(16-6-8-26-22(16)27(13)28)18-12-15(32(29,30)9-7-25)3-5-20(18)31-21-4-2-14(23)11-19(21)24/h2-6,8,10-12,28H,9H2,1H3
InChIKeyCLNPCTJOPHMBNX-UHFFFAOYSA-N
XLogP4.57
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile?
The IUPAC name of 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile (CID 135278768) is 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile.
What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile?
The canonical SMILES for 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile is Cc1cc(-c2cc(S(=O)(=O)CC#N)ccc2Oc2ccc(F)cc2F)c2ccnc-2n1O.
What is the InChIKey of 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile?
The InChIKey is CLNPCTJOPHMBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O4S/c1-13-10-17(16-6-8-26-22(16)27(13)28)18-12-15(32(29,30)9-7-25)3-5-20(18)31-21-4-2-14(23)11-19(21)24/h2-6,8,10-12,28H,9H2,1H3.
What are the key properties of 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile?
2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile has a molecular weight of 455.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile is sourced from PubChem (CID 135278768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).