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

C25H22F2IN5O4S — CID 86581155

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

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide (PubChem CID 86581155) has the molecular formula C25H22F2IN5O4S and a molecular weight of 653.45 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]ethanesulfonamide.

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]ethanesulfonamide
• PubChem CID: 86581155
• Molecular Formula: C25H22F2IN5O4S
• Molecular Weight: 653.45 g/mol
• Exact Mass: 653.04
• 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]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1
• InChI: InChI=1S/C25H22F2IN5O4S/c1-3-38(36,37)31-15-6-4-5-13(11-15)21-23-19(24(34)33(30-21)16-8-9-16)22(20(27)25(35)32(23)2)29-18-10-7-14(28)12-17(18)26/h4-7,10-12,16,29,31H,3,8-9H2,1-2H3
• InChIKey: UEODJYHXCOGHHP-UHFFFAOYSA-N
• XLogP: 4.49
• 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	4.49
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]ethanesulfonamide?

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]ethanesulfonamide (CID 86581155) is N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide.

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]ethanesulfonamide?

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]ethanesulfonamide is CCS(=O)(=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]ethanesulfonamide?

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

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]ethanesulfonamide?

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide has a molecular weight of 653.45 g/mol, XLogP of 4.49, 7 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]ethanesulfonamide is sourced from PubChem (CID 86581155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).