2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline

C70H57FN16O7 — CID 157163470

About 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline

2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline (PubChem CID 157163470) has the molecular formula C70H57FN16O7 and a molecular weight of 1253.33 g/mol. Its IUPAC name is 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline
• PubChem CID: 157163470
• Molecular Formula: C70H57FN16O7
• Molecular Weight: 1253.33 g/mol
• Exact Mass: 1252.46
• IUPAC Name: 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline
• SMILES: CNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F.COc1ccc2c(O[C@@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1.COc1ccc2c(O[C@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
• InChI: InChI=1S/C24H19FN6O3.2C23H19N5O2/c1-26-24(32)16-5-3-14(11-18(16)25)19-7-8-22-28-29-23(31(22)30-19)13-34-21-9-10-27-20-12-15(33-2)4-6-17(20)21;2*1-15(30-21-12-13-24-20-14-17(29-2)8-9-18(20)21)23-26-25-22-11-10-19(27-28(22)23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,26,32);2*3-15H,1-2H3/t;2*15-/m.10/s1
• InChIKey: AMQIFWXOCUONTF-ZDSKBCENSA-N
• XLogP: 12.40
• TPSA: 252.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.33
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline?

The IUPAC name of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline (CID 157163470) is 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline.

What is the SMILES notation for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline?

The canonical SMILES for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline is CNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F.COc1ccc2c(O[C@@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1.COc1ccc2c(O[C@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1.

What is the InChIKey of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline?

The InChIKey is AMQIFWXOCUONTF-ZDSKBCENSA-N. The full InChI is InChI=1S/C24H19FN6O3.2C23H19N5O2/c1-26-24(32)16-5-3-14(11-18(16)25)19-7-8-22-28-29-23(31(22)30-19)13-34-21-9-10-27-20-12-15(33-2)4-6-17(20)21;2*1-15(30-21-12-13-24-20-14-17(29-2)8-9-18(20)21)23-26-25-22-11-10-19(27-28(22)23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,26,32);2*3-15H,1-2H3/t;2*15-/m.10/s1.

What are the key properties of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline?

2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline has a molecular weight of 1253.33 g/mol, XLogP of 12.40, 16 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline is sourced from PubChem (CID 157163470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).