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

C21H28FN7O — CID 20957278

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

N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20957278) has the molecular formula C21H28FN7O and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• PubChem CID: 20957278
• Molecular Formula: C21H28FN7O
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.23
• IUPAC Name: N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• SMILES: CCN(CC)CCNC(=O)CCc1nnc2ccc(NCc3ccc(F)cc3)nn12
• InChI: InChI=1S/C21H28FN7O/c1-3-28(4-2)14-13-23-21(30)12-11-20-26-25-19-10-9-18(27-29(19)20)24-15-16-5-7-17(22)8-6-16/h5-10H,3-4,11-15H2,1-2H3,(H,23,30)(H,24,27)
• InChIKey: WEJYHWJIQQTWQR-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20957278) is N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CCN(CC)CCNC(=O)CCc1nnc2ccc(NCc3ccc(F)cc3)nn12.

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

The InChIKey is WEJYHWJIQQTWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O/c1-3-28(4-2)14-13-23-21(30)12-11-20-26-25-19-10-9-18(27-29(19)20)24-15-16-5-7-17(22)8-6-16/h5-10H,3-4,11-15H2,1-2H3,(H,23,30)(H,24,27).

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

N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20957278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).