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]methanesulfonamide

C24H22F2IN5O6S — CID 86581437

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]methanesulfonamide

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]methanesulfonamide (PubChem CID 86581437) has the molecular formula C24H22F2IN5O6S and a molecular weight of 673.44 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]methanesulfonamide.

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]methanesulfonamide
• PubChem CID: 86581437
• Molecular Formula: C24H22F2IN5O6S
• Molecular Weight: 673.44 g/mol
• Exact Mass: 673.03
• 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]methanesulfonamide
• SMILES: Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)nc(-c3cccc(NS(C)(=O)=O)c3)c21
• InChI: InChI=1S/C24H22F2IN5O6S/c1-31-22-18(21(19(26)24(31)36)28-17-7-6-13(27)9-16(17)25)23(35)32(10-15(34)11-33)29-20(22)12-4-3-5-14(8-12)30-39(2,37)38/h3-9,15,28,30,33-34H,10-11H2,1-2H3
• InChIKey: AVXSVIYSDMUHKM-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 155.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.44
LogP ≤ 5	2.11
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]methanesulfonamide?

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]methanesulfonamide (CID 86581437) 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]methanesulfonamide.

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]methanesulfonamide?

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]methanesulfonamide is Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)nc(-c3cccc(NS(C)(=O)=O)c3)c21.

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]methanesulfonamide?

The InChIKey is AVXSVIYSDMUHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2IN5O6S/c1-31-22-18(21(19(26)24(31)36)28-17-7-6-13(27)9-16(17)25)23(35)32(10-15(34)11-33)29-20(22)12-4-3-5-14(8-12)30-39(2,37)38/h3-9,15,28,30,33-34H,10-11H2,1-2H3.

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]methanesulfonamide?

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]methanesulfonamide has a molecular weight of 673.44 g/mol, XLogP of 2.11, 8 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]methanesulfonamide is sourced from PubChem (CID 86581437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).