5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid

C21H20FIN4O5S — CID 156808897

About 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid

5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid (PubChem CID 156808897) has the molecular formula C21H20FIN4O5S and a molecular weight of 586.38 g/mol. Its IUPAC name is 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
• PubChem CID: 156808897
• Molecular Formula: C21H20FIN4O5S
• Molecular Weight: 586.38 g/mol
• Exact Mass: 586.02
• IUPAC Name: 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
• SMILES: CCS(=O)(=O)Nc1cc(Cc2cc(C(=O)O)c(Nc3ccc(I)cc3F)n(C)c2=O)ccn1
• InChI: InChI=1S/C21H20FIN4O5S/c1-3-33(31,32)26-18-9-12(6-7-24-18)8-13-10-15(21(29)30)19(27(2)20(13)28)25-17-5-4-14(23)11-16(17)22/h4-7,9-11,25H,3,8H2,1-2H3,(H,24,26)(H,29,30)
• InChIKey: NKEUOQVYOWRQEN-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 130.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.38
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid?

The IUPAC name of 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid (CID 156808897) is 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid?

The canonical SMILES for 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid is CCS(=O)(=O)Nc1cc(Cc2cc(C(=O)O)c(Nc3ccc(I)cc3F)n(C)c2=O)ccn1.

What is the InChIKey of 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid?

The InChIKey is NKEUOQVYOWRQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FIN4O5S/c1-3-33(31,32)26-18-9-12(6-7-24-18)8-13-10-15(21(29)30)19(27(2)20(13)28)25-17-5-4-14(23)11-16(17)22/h4-7,9-11,25H,3,8H2,1-2H3,(H,24,26)(H,29,30).

What are the key properties of 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid?

5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 586.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(ethylsulfonylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 156808897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).