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

C24H20F2IN5O4S — CID 86581154

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

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide (PubChem CID 86581154) has the molecular formula C24H20F2IN5O4S and a molecular weight of 639.42 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]methanesulfonamide.

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]methanesulfonamide
• PubChem CID: 86581154
• Molecular Formula: C24H20F2IN5O4S
• Molecular Weight: 639.42 g/mol
• Exact Mass: 639.02
• 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]methanesulfonamide
• SMILES: Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(NS(C)(=O)=O)c3)c21
• InChI: InChI=1S/C24H20F2IN5O4S/c1-31-22-18(21(19(26)24(31)34)28-17-9-6-13(27)11-16(17)25)23(33)32(15-7-8-15)29-20(22)12-4-3-5-14(10-12)30-37(2,35)36/h3-6,9-11,15,28,30H,7-8H2,1-2H3
• InChIKey: OJLFAJBMRDYGOX-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.42
LogP ≤ 5	4.09
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-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide?

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]methanesulfonamide (CID 86581154) is N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide.

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]methanesulfonamide?

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]methanesulfonamide is Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(NS(C)(=O)=O)c3)c21.

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]methanesulfonamide?

The InChIKey is OJLFAJBMRDYGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2IN5O4S/c1-31-22-18(21(19(26)24(31)34)28-17-9-6-13(27)11-16(17)25)23(33)32(15-7-8-15)29-20(22)12-4-3-5-14(10-12)30-37(2,35)36/h3-6,9-11,15,28,30H,7-8H2,1-2H3.

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]methanesulfonamide?

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]methanesulfonamide has a molecular weight of 639.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]methanesulfonamide is sourced from PubChem (CID 86581154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).