1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile

C24H17F2N3O4S — CID 135278753

About 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile

1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile (PubChem CID 135278753) has the molecular formula C24H17F2N3O4S and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile
• PubChem CID: 135278753
• Molecular Formula: C24H17F2N3O4S
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.09
• IUPAC Name: 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile
• SMILES: Cc1cc(-c2cc(S(=O)(=O)C3(C#N)CC3)ccc2Oc2ccc(F)cc2F)c2ccnc-2n1O
• InChI: InChI=1S/C24H17F2N3O4S/c1-14-10-18(17-6-9-28-23(17)29(14)30)19-12-16(34(31,32)24(13-27)7-8-24)3-5-21(19)33-22-4-2-15(25)11-20(22)26/h2-6,9-12,30H,7-8H2,1H3
• InChIKey: GPSGMOONUYSBEB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile (CID 135278753) is 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile is Cc1cc(-c2cc(S(=O)(=O)C3(C#N)CC3)ccc2Oc2ccc(F)cc2F)c2ccnc-2n1O.

What is the InChIKey of 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile?

The InChIKey is GPSGMOONUYSBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O4S/c1-14-10-18(17-6-9-28-23(17)29(14)30)19-12-16(34(31,32)24(13-27)7-8-24)3-5-21(19)33-22-4-2-15(25)11-20(22)26/h2-6,9-12,30H,7-8H2,1H3.

What are the key properties of 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile?

1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile has a molecular weight of 481.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 135278753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).