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

C25H20F2IN5O3 — CID 86581011

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

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide (PubChem CID 86581011) has the molecular formula C25H20F2IN5O3 and a molecular weight of 603.37 g/mol. Its IUPAC name is N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide
• PubChem CID: 86581011
• Molecular Formula: C25H20F2IN5O3
• Molecular Weight: 603.37 g/mol
• Exact Mass: 603.06
• IUPAC Name: N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1
• InChI: InChI=1S/C25H20F2IN5O3/c1-12(34)29-15-5-3-4-13(10-15)21-23-19(24(35)33(31-21)16-7-8-16)22(20(27)25(36)32(23)2)30-18-9-6-14(28)11-17(18)26/h3-6,9-11,16,30H,7-8H2,1-2H3,(H,29,34)
• InChIKey: KAEAISGUWBENFH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.37
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide (CID 86581011) is N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1.

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

The InChIKey is KAEAISGUWBENFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2IN5O3/c1-12(34)29-15-5-3-4-13(10-15)21-23-19(24(35)33(31-21)16-7-8-16)22(20(27)25(36)32(23)2)30-18-9-6-14(28)11-17(18)26/h3-6,9-11,16,30H,7-8H2,1-2H3,(H,29,34).

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

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide has a molecular weight of 603.37 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide is sourced from PubChem (CID 86581011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).