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

C18H10F2IN3O3S2 — CID 70810622

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

N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide (PubChem CID 70810622) has the molecular formula C18H10F2IN3O3S2 and a molecular weight of 545.33 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide
• PubChem CID: 70810622
• Molecular Formula: C18H10F2IN3O3S2
• Molecular Weight: 545.33 g/mol
• Exact Mass: 544.92
• IUPAC Name: N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)c2ccsc2)c1F)c1c[nH]c2ncc(I)cc12
• InChI: InChI=1S/C18H10F2IN3O3S2/c19-13-1-2-14(24-29(26,27)10-3-4-28-8-10)16(20)15(13)17(25)12-7-23-18-11(12)5-9(21)6-22-18/h1-8,24H,(H,22,23)
• InChIKey: YPFFXSHCPFSAIQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.33
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide (CID 70810622) is N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide.

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

The canonical SMILES for N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccsc2)c1F)c1c[nH]c2ncc(I)cc12.

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

The InChIKey is YPFFXSHCPFSAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2IN3O3S2/c19-13-1-2-14(24-29(26,27)10-3-4-28-8-10)16(20)15(13)17(25)12-7-23-18-11(12)5-9(21)6-22-18/h1-8,24H,(H,22,23).

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

N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide has a molecular weight of 545.33 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 70810622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).