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

C22H18FIN4O5S2 — CID 70808942

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

N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide (PubChem CID 70808942) has the molecular formula C22H18FIN4O5S2 and a molecular weight of 628.45 g/mol. Its IUPAC name is N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 70808942
• Molecular Formula: C22H18FIN4O5S2
• Molecular Weight: 628.45 g/mol
• Exact Mass: 627.97
• IUPAC Name: N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4c(I)ccc(NS(C)(=O)=O)c4F)c3c2)c1
• InChI: InChI=1S/C22H18FIN4O5S2/c1-34(30,31)27-14-5-3-4-12(8-14)13-9-15-16(11-26-22(15)25-10-13)21(29)19-17(24)6-7-18(20(19)23)28-35(2,32)33/h3-11,27-28H,1-2H3,(H,25,26)
• InChIKey: IRSQTDGUWWORGM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 138.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.45
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide (CID 70808942) is N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4c(I)ccc(NS(C)(=O)=O)c4F)c3c2)c1.

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

The InChIKey is IRSQTDGUWWORGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FIN4O5S2/c1-34(30,31)27-14-5-3-4-12(8-14)13-9-15-16(11-26-22(15)25-10-13)21(29)19-17(24)6-7-18(20(19)23)28-35(2,32)33/h3-11,27-28H,1-2H3,(H,25,26).

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

N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide has a molecular weight of 628.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70808942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).