N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

C22H16ClF3N4O5S — CID 53236196

About N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 53236196) has the molecular formula C22H16ClF3N4O5S and a molecular weight of 540.91 g/mol. Its IUPAC name is N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 53236196
• Molecular Formula: C22H16ClF3N4O5S
• Molecular Weight: 540.91 g/mol
• Exact Mass: 540.05
• IUPAC Name: N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1cn(O)c2nccc-2c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H16ClF3N4O5S/c1-11-3-4-13(8-15(11)22(24,25)26)36(33,34)29-16-7-12(23)9-28-19(16)20(31)18-14-5-6-27-21(14)30(32)10-17(18)35-2/h3-10,29,32H,1-2H3
• InChIKey: WYUYCTLKXVTWQT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.91
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 53236196) is N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is COc1cn(O)c2nccc-2c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1.

What is the InChIKey of N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is WYUYCTLKXVTWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O5S/c1-11-3-4-13(8-15(11)22(24,25)26)36(33,34)29-16-7-12(23)9-28-19(16)20(31)18-14-5-6-27-21(14)30(32)10-17(18)35-2/h3-10,29,32H,1-2H3.

What are the key properties of N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 540.91 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53236196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).