N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C46H39F6N8O7S2+ — CID 161124389

About N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 161124389) has the molecular formula C46H39F6N8O7S2+ and a molecular weight of 993.99 g/mol. Its IUPAC name is N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 161124389
• Molecular Formula: C46H39F6N8O7S2+
• Molecular Weight: 993.99 g/mol
• Exact Mass: 993.23
• IUPAC Name: N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: Cc1cnc(C(=O)c2c(C)c[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)c1.Cc1cnc(C(=O)c2c(C)cnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C23H19F3N4O4S.C23H19F3N4O3S/c1-12-8-18(29-35(33,34)15-5-4-13(2)17(9-15)23(24,25)26)20(28-10-12)21(31)19-14(3)11-30(32)22-16(19)6-7-27-22;1-12-8-18(30-34(32,33)15-5-4-13(2)17(9-15)23(24,25)26)20(28-10-12)21(31)19-14(3)11-29-22-16(19)6-7-27-22/h4-11,32H,1-3H3,(H,29,31);4-11,30H,1-3H3,(H,27,29)/p+1
• InChIKey: ULJDKMNHJQLJRX-UHFFFAOYSA-O
• XLogP: 9.00
• TPSA: 220.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.99
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 161124389) is N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(=O)c2c(C)c[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)c1.Cc1cnc(C(=O)c2c(C)cnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is ULJDKMNHJQLJRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19F3N4O4S.C23H19F3N4O3S/c1-12-8-18(29-35(33,34)15-5-4-13(2)17(9-15)23(24,25)26)20(28-10-12)21(31)19-14(3)11-30(32)22-16(19)6-7-27-22;1-12-8-18(30-34(32,33)15-5-4-13(2)17(9-15)23(24,25)26)20(28-10-12)21(31)19-14(3)11-29-22-16(19)6-7-27-22/h4-11,32H,1-3H3,(H,29,31);4-11,30H,1-3H3,(H,27,29)/p+1.

What are the key properties of N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 993.99 g/mol, XLogP of 9.00, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;4-methyl-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 161124389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).