2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol

C24H23F4N7O — CID 173102421

About 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol

2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol (PubChem CID 173102421) has the molecular formula C24H23F4N7O and a molecular weight of 501.49 g/mol. Its IUPAC name is 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol
• PubChem CID: 173102421
• Molecular Formula: C24H23F4N7O
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol
• SMILES: Nc1ncc(-c2ccc3ncc(-c4ccc(C5CN(CCO)CCN5)c(F)c4)n3n2)cc1C(F)(F)F
• InChI: InChI=1S/C24H23F4N7O/c25-18-10-14(1-2-16(18)20-13-34(7-8-36)6-5-30-20)21-12-31-22-4-3-19(33-35(21)22)15-9-17(24(26,27)28)23(29)32-11-15/h1-4,9-12,20,30,36H,5-8,13H2,(H2,29,32)
• InChIKey: OBKSBRMTBHCDGV-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 104.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol (CID 173102421) is 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol is Nc1ncc(-c2ccc3ncc(-c4ccc(C5CN(CCO)CCN5)c(F)c4)n3n2)cc1C(F)(F)F.

What is the InChIKey of 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol?

The InChIKey is OBKSBRMTBHCDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O/c25-18-10-14(1-2-16(18)20-13-34(7-8-36)6-5-30-20)21-12-31-22-4-3-19(33-35(21)22)15-9-17(24(26,27)28)23(29)32-11-15/h1-4,9-12,20,30,36H,5-8,13H2,(H2,29,32).

What are the key properties of 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol?

2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol has a molecular weight of 501.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 173102421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).