N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide

C25H21F2N3O5S — CID 178007264

About N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide

N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide (PubChem CID 178007264) has the molecular formula C25H21F2N3O5S and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide
• PubChem CID: 178007264
• Molecular Formula: C25H21F2N3O5S
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide
• SMILES: CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C=O)c(O)c4)cc23)c1F
• InChI: InChI=1S/C25H21F2N3O5S/c1-13(2)12-36(34,35)30-20-6-5-19(26)22(23(20)27)24(33)18-10-29-25-17(18)7-16(9-28-25)14-3-4-15(11-31)21(32)8-14/h3-11,13,30,32H,12H2,1-2H3,(H,28,29)
• InChIKey: YKVZUJXNCFAHDC-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 129.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide (CID 178007264) is N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C=O)c(O)c4)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide?

The InChIKey is YKVZUJXNCFAHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O5S/c1-13(2)12-36(34,35)30-20-6-5-19(26)22(23(20)27)24(33)18-10-29-25-17(18)7-16(9-28-25)14-3-4-15(11-31)21(32)8-14/h3-11,13,30,32H,12H2,1-2H3,(H,28,29).

What are the key properties of N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide?

N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 513.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 178007264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).