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

C25H21F2N4O4S- — CID 90751588

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

5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90751588) has the molecular formula C25H21F2N4O4S- and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 90751588
• Molecular Formula: C25H21F2N4O4S-
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.13
• IUPAC Name: 5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCCN(c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NC(C)=O)cc4)cc23)c1F)S(=O)[O-]
• InChI: InChI=1S/C25H22F2N4O4S/c1-3-10-31(36(34)35)21-9-8-20(26)22(23(21)27)24(33)19-13-29-25-18(19)11-16(12-28-25)15-4-6-17(7-5-15)30-14(2)32/h4-9,11-13H,3,10H2,1-2H3,(H,28,29)(H,30,32)(H,34,35)/p-1
• InChIKey: SJCRAYYGFRYJMG-UHFFFAOYSA-M
• XLogP: 4.71
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 90751588) is 5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

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

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

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

The InChIKey is SJCRAYYGFRYJMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F2N4O4S/c1-3-10-31(36(34)35)21-9-8-20(26)22(23(21)27)24(33)19-13-29-25-18(19)11-16(12-28-25)15-4-6-17(7-5-15)30-14(2)32/h4-9,11-13H,3,10H2,1-2H3,(H,28,29)(H,30,32)(H,34,35)/p-1.

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

5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 511.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90751588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).