3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide

C21H20FN7O — CID 20957283

About 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide

3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 20957283) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide
• PubChem CID: 20957283
• Molecular Formula: C21H20FN7O
• Molecular Weight: 405.44 g/mol
• Exact Mass: 405.17
• IUPAC Name: 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide
• SMILES: Cc1cccc(NC(=O)CCc2nnc3ccc(NCc4ccc(F)cc4)nn23)n1
• InChI: InChI=1S/C21H20FN7O/c1-14-3-2-4-18(24-14)25-21(30)12-11-20-27-26-19-10-9-17(28-29(19)20)23-13-15-5-7-16(22)8-6-15/h2-10H,11-13H2,1H3,(H,23,28)(H,24,25,30)
• InChIKey: LGIPXOOOSUKSDP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 97.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide?

The IUPAC name of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide (CID 20957283) is 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide.

What is the SMILES notation for 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide?

The canonical SMILES for 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide is Cc1cccc(NC(=O)CCc2nnc3ccc(NCc4ccc(F)cc4)nn23)n1.

What is the InChIKey of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide?

The InChIKey is LGIPXOOOSUKSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-14-3-2-4-18(24-14)25-21(30)12-11-20-27-26-19-10-9-17(28-29(19)20)23-13-15-5-7-16(22)8-6-15/h2-10H,11-13H2,1H3,(H,23,28)(H,24,25,30).

What are the key properties of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide?

3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 405.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 20957283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).