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]propane-2-sulfonamide

C26H26F2IN5O6S — CID 86581439

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]propane-2-sulfonamide

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]propane-2-sulfonamide (PubChem CID 86581439) has the molecular formula C26H26F2IN5O6S and a molecular weight of 701.49 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]propane-2-sulfonamide.

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]propane-2-sulfonamide
• PubChem CID: 86581439
• Molecular Formula: C26H26F2IN5O6S
• Molecular Weight: 701.49 g/mol
• Exact Mass: 701.06
• 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]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1cccc(-c2nn(CC(O)CO)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1
• InChI: InChI=1S/C26H26F2IN5O6S/c1-13(2)41(39,40)32-16-6-4-5-14(9-16)22-24-20(25(37)34(31-22)11-17(36)12-35)23(21(28)26(38)33(24)3)30-19-8-7-15(29)10-18(19)27/h4-10,13,17,30,32,35-36H,11-12H2,1-3H3
• InChIKey: DBGTWWREYIQASG-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 155.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.49
LogP ≤ 5	2.89
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]propane-2-sulfonamide?

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]propane-2-sulfonamide (CID 86581439) 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]propane-2-sulfonamide.

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]propane-2-sulfonamide?

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]propane-2-sulfonamide is CC(C)S(=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]propane-2-sulfonamide?

The InChIKey is DBGTWWREYIQASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2IN5O6S/c1-13(2)41(39,40)32-16-6-4-5-14(9-16)22-24-20(25(37)34(31-22)11-17(36)12-35)23(21(28)26(38)33(24)3)30-19-8-7-15(29)10-18(19)27/h4-10,13,17,30,32,35-36H,11-12H2,1-3H3.

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]propane-2-sulfonamide?

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]propane-2-sulfonamide has a molecular weight of 701.49 g/mol, XLogP of 2.89, 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]propane-2-sulfonamide is sourced from PubChem (CID 86581439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).