N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C25H20F2N4O5S — CID 135278604

About N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 135278604) has the molecular formula C25H20F2N4O5S and a molecular weight of 526.52 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 135278604
• Molecular Formula: C25H20F2N4O5S
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.11
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: Cc1noc(C)c1S(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)n(O)c3nccc2-3)c1
• InChI: InChI=1S/C25H20F2N4O5S/c1-13-10-19(18-8-9-28-25(18)31(13)32)20-12-17(30-37(33,34)24-14(2)29-36-15(24)3)5-7-22(20)35-23-6-4-16(26)11-21(23)27/h4-12,30,32H,1-3H3
• InChIKey: PNMCHCCSJNAPQE-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 119.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 135278604) is N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)n(O)c3nccc2-3)c1.

What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is PNMCHCCSJNAPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O5S/c1-13-10-19(18-8-9-28-25(18)31(13)32)20-12-17(30-37(33,34)24-14(2)29-36-15(24)3)5-7-22(20)35-23-6-4-16(26)11-21(23)27/h4-12,30,32H,1-3H3.

What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 526.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 135278604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).