2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide

C21H21F2IN6O5S — CID 156808808

About 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 156808808) has the molecular formula C21H21F2IN6O5S and a molecular weight of 634.40 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide
• PubChem CID: 156808808
• Molecular Formula: C21H21F2IN6O5S
• Molecular Weight: 634.40 g/mol
• Exact Mass: 634.03
• IUPAC Name: 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide
• SMILES: CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOC)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
• InChI: InChI=1S/C21H21F2IN6O5S/c1-25-36(33,34)29-18-17(23)11(6-7-26-18)8-12-9-14(20(31)28-35-3)19(30(2)21(12)32)27-16-5-4-13(24)10-15(16)22/h4-7,9-10,25,27H,8H2,1-3H3,(H,26,29)(H,28,31)
• InChIKey: SGZHLFXKVNMWRZ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 143.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.40
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide (CID 156808808) is 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide is CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOC)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F.

What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide?

The InChIKey is SGZHLFXKVNMWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2IN6O5S/c1-25-36(33,34)29-18-17(23)11(6-7-26-18)8-12-9-14(20(31)28-35-3)19(30(2)21(12)32)27-16-5-4-13(24)10-15(16)22/h4-7,9-10,25,27H,8H2,1-3H3,(H,26,29)(H,28,31).

What are the key properties of 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide?

2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 634.40 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 156808808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).