N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide

C26H24F2IN5O3 — CID 86582034

About N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide

N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide (PubChem CID 86582034) has the molecular formula C26H24F2IN5O3 and a molecular weight of 619.41 g/mol. Its IUPAC name is N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide
• PubChem CID: 86582034
• Molecular Formula: C26H24F2IN5O3
• Molecular Weight: 619.41 g/mol
• Exact Mass: 619.09
• IUPAC Name: N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1cccc(-c2nn(C(C)C)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1
• InChI: InChI=1S/C26H24F2IN5O3/c1-5-19(35)30-16-8-6-7-14(11-16)22-24-20(25(36)34(32-22)13(2)3)23(21(28)26(37)33(24)4)31-18-10-9-15(29)12-17(18)27/h6-13,31H,5H2,1-4H3,(H,30,35)
• InChIKey: ARKGCZOSUZKYSF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.41
LogP ≤ 5	5.32
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-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide?

The IUPAC name of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide (CID 86582034) is N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide.

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

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

What is the InChIKey of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide?

The InChIKey is ARKGCZOSUZKYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2IN5O3/c1-5-19(35)30-16-8-6-7-14(11-16)22-24-20(25(36)34(32-22)13(2)3)23(21(28)26(37)33(24)4)31-18-10-9-15(29)12-17(18)27/h6-13,31H,5H2,1-4H3,(H,30,35).

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

N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide has a molecular weight of 619.41 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide is sourced from PubChem (CID 86582034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).