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

C25H22ClFIN5O5 — CID 86581297

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

N-[3-[3-chloro-6-(2,3-dihydroxypropyl)-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide (PubChem CID 86581297) has the molecular formula C25H22ClFIN5O5 and a molecular weight of 653.84 g/mol. Its IUPAC name is N-[3-[3-chloro-6-(2,3-dihydroxypropyl)-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-6-(2,3-dihydroxypropyl)-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide
• PubChem CID: 86581297
• Molecular Formula: C25H22ClFIN5O5
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.03
• IUPAC Name: N-[3-[3-chloro-6-(2,3-dihydroxypropyl)-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2nn(CC(O)CO)c(=O)c3c(Nc4ccc(I)cc4F)c(Cl)c(=O)n(C)c23)c1
• InChI: InChI=1S/C25H22ClFIN5O5/c1-12(35)29-15-5-3-4-13(8-15)21-23-19(24(37)33(31-21)10-16(36)11-34)22(20(26)25(38)32(23)2)30-18-7-6-14(28)9-17(18)27/h3-9,16,30,34,36H,10-11H2,1-2H3,(H,29,35)
• InChIKey: PTDQUNSJYXFJPH-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 138.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	3.21
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-[3-chloro-6-(2,3-dihydroxypropyl)-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide?

The IUPAC name of N-[3-[3-chloro-6-(2,3-dihydroxypropyl)-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide (CID 86581297) is N-[3-[3-chloro-6-(2,3-dihydroxypropyl)-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-[3-chloro-6-(2,3-dihydroxypropyl)-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide?

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

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

The InChIKey is PTDQUNSJYXFJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFIN5O5/c1-12(35)29-15-5-3-4-13(8-15)21-23-19(24(37)33(31-21)10-16(36)11-34)22(20(26)25(38)32(23)2)30-18-7-6-14(28)9-17(18)27/h3-9,16,30,34,36H,10-11H2,1-2H3,(H,29,35).

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

N-[3-[3-chloro-6-(2,3-dihydroxypropyl)-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide has a molecular weight of 653.84 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-6-(2,3-dihydroxypropyl)-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]acetamide is sourced from PubChem (CID 86581297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).