N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide

C25H24F2IN5O6S — CID 86581438

About N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide

N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide (PubChem CID 86581438) has the molecular formula C25H24F2IN5O6S and a molecular weight of 687.46 g/mol. Its IUPAC name is N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide
• PubChem CID: 86581438
• Molecular Formula: C25H24F2IN5O6S
• Molecular Weight: 687.46 g/mol
• Exact Mass: 687.05
• IUPAC Name: N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cccc(-c2nn(CC(O)CO)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1
• InChI: InChI=1S/C25H24F2IN5O6S/c1-3-40(38,39)31-15-6-4-5-13(9-15)21-23-19(24(36)33(30-21)11-16(35)12-34)22(20(27)25(37)32(23)2)29-18-8-7-14(28)10-17(18)26/h4-10,16,29,31,34-35H,3,11-12H2,1-2H3
• InChIKey: JXVFBMUTPJHTHE-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 155.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.46
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide (CID 86581438) is N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-c2nn(CC(O)CO)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1.

What is the InChIKey of N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide?

The InChIKey is JXVFBMUTPJHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2IN5O6S/c1-3-40(38,39)31-15-6-4-5-13(9-15)21-23-19(24(36)33(30-21)11-16(35)12-34)22(20(27)25(37)32(23)2)29-18-8-7-14(28)10-17(18)26/h4-10,16,29,31,34-35H,3,11-12H2,1-2H3.

What are the key properties of N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide?

N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide has a molecular weight of 687.46 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 86581438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).