3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine

C23H19F2N4O5S2- — CID 91404875

About 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine

3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 91404875) has the molecular formula C23H19F2N4O5S2- and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 91404875
• Molecular Formula: C23H19F2N4O5S2-
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.08
• IUPAC Name: 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCCN(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F)S(=O)[O-]
• InChI: InChI=1S/C23H20F2N4O5S2/c1-2-9-29(35(31)32)19-8-7-18(24)20(21(19)25)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(6-4-13)36(26,33)34/h3-8,10-12H,2,9H2,1H3,(H,27,28)(H,31,32)(H2,26,33,34)/p-1
• InChIKey: WTWSKMYSZDIWEI-UHFFFAOYSA-M
• XLogP: 3.40
• TPSA: 149.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 91404875) is 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine is CCCN(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F)S(=O)[O-].

What is the InChIKey of 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is WTWSKMYSZDIWEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20F2N4O5S2/c1-2-9-29(35(31)32)19-8-7-18(24)20(21(19)25)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(6-4-13)36(26,33)34/h3-8,10-12H,2,9H2,1H3,(H,27,28)(H,31,32)(H2,26,33,34)/p-1.

What are the key properties of 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine?

3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 533.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 91404875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).