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]cyclopropanecarboxamide

C27H24F2IN5O5 — CID 86581300

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]cyclopropanecarboxamide

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]cyclopropanecarboxamide (PubChem CID 86581300) has the molecular formula C27H24F2IN5O5 and a molecular weight of 663.42 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]cyclopropanecarboxamide.

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]cyclopropanecarboxamide
• PubChem CID: 86581300
• Molecular Formula: C27H24F2IN5O5
• Molecular Weight: 663.42 g/mol
• Exact Mass: 663.08
• 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]cyclopropanecarboxamide
• SMILES: Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)nc(-c3cccc(NC(=O)C4CC4)c3)c21
• InChI: InChI=1S/C27H24F2IN5O5/c1-34-24-20(23(21(29)27(34)40)32-19-8-7-15(30)10-18(19)28)26(39)35(11-17(37)12-36)33-22(24)14-3-2-4-16(9-14)31-25(38)13-5-6-13/h2-4,7-10,13,17,32,36-37H,5-6,11-12H2,1H3,(H,31,38)
• InChIKey: MDIGWYIAYRDMTM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 138.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.42
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]cyclopropanecarboxamide?

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]cyclopropanecarboxamide (CID 86581300) 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]cyclopropanecarboxamide.

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]cyclopropanecarboxamide?

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]cyclopropanecarboxamide is Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)nc(-c3cccc(NC(=O)C4CC4)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]cyclopropanecarboxamide?

The InChIKey is MDIGWYIAYRDMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2IN5O5/c1-34-24-20(23(21(29)27(34)40)32-19-8-7-15(30)10-18(19)28)26(39)35(11-17(37)12-36)33-22(24)14-3-2-4-16(9-14)31-25(38)13-5-6-13/h2-4,7-10,13,17,32,36-37H,5-6,11-12H2,1H3,(H,31,38).

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]cyclopropanecarboxamide?

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]cyclopropanecarboxamide has a molecular weight of 663.42 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]cyclopropanecarboxamide is sourced from PubChem (CID 86581300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).