2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide

C26H23FN6O4 — CID 25064929

About 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide

2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide (PubChem CID 25064929) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
• PubChem CID: 25064929
• Molecular Formula: C26H23FN6O4
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
• SMILES: COCCNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F
• InChI: InChI=1S/C26H23FN6O4/c1-35-12-11-29-26(34)18-5-3-16(13-20(18)27)21-7-8-24-30-31-25(33(24)32-21)15-37-23-9-10-28-22-14-17(36-2)4-6-19(22)23/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,34)
• InChIKey: UPJJQCNLAVMAAS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide?

The IUPAC name of 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide (CID 25064929) is 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide?

The canonical SMILES for 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide is COCCNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F.

What is the InChIKey of 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide?

The InChIKey is UPJJQCNLAVMAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-35-12-11-29-26(34)18-5-3-16(13-20(18)27)21-7-8-24-30-31-25(33(24)32-21)15-37-23-9-10-28-22-14-17(36-2)4-6-19(22)23/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,34).

What are the key properties of 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide?

2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide has a molecular weight of 502.51 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-(2-methoxyethyl)-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 25064929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).