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]propanamide

C26H24F2IN5O5 — CID 86581299

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]propanamide

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]propanamide (PubChem CID 86581299) has the molecular formula C26H24F2IN5O5 and a molecular weight of 651.41 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]propanamide.

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]propanamide
• PubChem CID: 86581299
• Molecular Formula: C26H24F2IN5O5
• Molecular Weight: 651.41 g/mol
• Exact Mass: 651.08
• 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]propanamide
• SMILES: CCC(=O)Nc1cccc(-c2nn(CC(O)CO)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1
• InChI: InChI=1S/C26H24F2IN5O5/c1-3-19(37)30-15-6-4-5-13(9-15)22-24-20(25(38)34(32-22)11-16(36)12-35)23(21(28)26(39)33(24)2)31-18-8-7-14(29)10-17(18)27/h4-10,16,31,35-36H,3,11-12H2,1-2H3,(H,30,37)
• InChIKey: PNBQHCTULIBZKO-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 138.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.41
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]propanamide?

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]propanamide (CID 86581299) 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]propanamide.

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]propanamide?

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]propanamide is CCC(=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]propanamide?

The InChIKey is PNBQHCTULIBZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2IN5O5/c1-3-19(37)30-15-6-4-5-13(9-15)22-24-20(25(38)34(32-22)11-16(36)12-35)23(21(28)26(39)33(24)2)31-18-8-7-14(29)10-17(18)27/h4-10,16,31,35-36H,3,11-12H2,1-2H3,(H,30,37).

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]propanamide?

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]propanamide has a molecular weight of 651.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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]propanamide is sourced from PubChem (CID 86581299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).