N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide

C20H9F5IN3O3S — CID 58316741

About N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide

N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58316741) has the molecular formula C20H9F5IN3O3S and a molecular weight of 593.27 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 58316741
• Molecular Formula: C20H9F5IN3O3S
• Molecular Weight: 593.27 g/mol
• Exact Mass: 592.93
• IUPAC Name: N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(F)c(I)c12
• InChI: InChI=1S/C20H9F5IN3O3S/c21-8-1-2-10(22)14(5-8)33(31,32)29-13-4-3-11(23)16(17(13)25)19(30)9-6-27-20-15(9)18(26)12(24)7-28-20/h1-7,29H,(H,27,28)
• InChIKey: IFUVGHDDSYQBBP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.27
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide (CID 58316741) is N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(F)c(I)c12.

What is the InChIKey of N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide?

The InChIKey is IFUVGHDDSYQBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F5IN3O3S/c21-8-1-2-10(22)14(5-8)33(31,32)29-13-4-3-11(23)16(17(13)25)19(30)9-6-27-20-15(9)18(26)12(24)7-28-20/h1-7,29H,(H,27,28).

What are the key properties of N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide?

N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 593.27 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58316741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).