N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C22H19FN6O3 — CID 20957288

About N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20957288) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• PubChem CID: 20957288
• Molecular Formula: C22H19FN6O3
• Molecular Weight: 434.43 g/mol
• Exact Mass: 434.15
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• SMILES: O=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19FN6O3/c23-15-3-1-14(2-4-15)12-24-19-7-8-20-26-27-21(29(20)28-19)9-10-22(30)25-16-5-6-17-18(11-16)32-13-31-17/h1-8,11H,9-10,12-13H2,(H,24,28)(H,25,30)
• InChIKey: XIAFGPGRTBKHRK-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.43
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20957288) is N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is O=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The InChIKey is XIAFGPGRTBKHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c23-15-3-1-14(2-4-15)12-24-19-7-8-20-26-27-21(29(20)28-19)9-10-22(30)25-16-5-6-17-18(11-16)32-13-31-17/h1-8,11H,9-10,12-13H2,(H,24,28)(H,25,30).

What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 434.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20957288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).