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

C25H22F2IN5O4S — CID 86581590

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

N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide (PubChem CID 86581590) has the molecular formula C25H22F2IN5O4S and a molecular weight of 653.45 g/mol. Its IUPAC name is N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide
• PubChem CID: 86581590
• Molecular Formula: C25H22F2IN5O4S
• Molecular Weight: 653.45 g/mol
• Exact Mass: 653.04
• IUPAC Name: N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide
• SMILES: CCn1nc(-c2cccc(NS(=O)(=O)C3CC3)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O
• InChI: InChI=1S/C25H22F2IN5O4S/c1-3-33-24(34)19-22(29-18-10-7-14(28)12-17(18)26)20(27)25(35)32(2)23(19)21(30-33)13-5-4-6-15(11-13)31-38(36,37)16-8-9-16/h4-7,10-12,16,29,31H,3,8-9H2,1-2H3
• InChIKey: JROQCNRUYFZDGH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.45
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide (CID 86581590) is N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide.

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

The canonical SMILES for N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide is CCn1nc(-c2cccc(NS(=O)(=O)C3CC3)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O.

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

The InChIKey is JROQCNRUYFZDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2IN5O4S/c1-3-33-24(34)19-22(29-18-10-7-14(28)12-17(18)26)20(27)25(35)32(2)23(19)21(30-33)13-5-4-6-15(11-13)31-38(36,37)16-8-9-16/h4-7,10-12,16,29,31H,3,8-9H2,1-2H3.

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

N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 653.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 86581590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).