6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine

C24H22F3N7O3 — CID 157033002

About 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine

6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine (PubChem CID 157033002) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

• Compound Name: 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine
• PubChem CID: 157033002
• Molecular Formula: C24H22F3N7O3
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.17
• IUPAC Name: 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine
• SMILES: COc1ncc(-c2cc(N3CC(Oc4ccc(C(F)(F)F)cn4)C4(CC4)C3)c3nccn3n2)c(OC)n1
• InChI: InChI=1S/C24H22F3N7O3/c1-35-21-15(11-30-22(31-21)36-2)16-9-17(20-28-7-8-34(20)32-16)33-12-18(23(13-33)5-6-23)37-19-4-3-14(10-29-19)24(25,26)27/h3-4,7-11,18H,5-6,12-13H2,1-2H3
• InChIKey: LRRDKEPWVJNBIB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 99.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine?

The IUPAC name of 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine (CID 157033002) is 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine.

What is the SMILES notation for 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine?

The canonical SMILES for 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine is COc1ncc(-c2cc(N3CC(Oc4ccc(C(F)(F)F)cn4)C4(CC4)C3)c3nccn3n2)c(OC)n1.

What is the InChIKey of 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine?

The InChIKey is LRRDKEPWVJNBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-35-21-15(11-30-22(31-21)36-2)16-9-17(20-28-7-8-34(20)32-16)33-12-18(23(13-33)5-6-23)37-19-4-3-14(10-29-19)24(25,26)27/h3-4,7-11,18H,5-6,12-13H2,1-2H3.

What are the key properties of 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine?

6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine has a molecular weight of 513.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 157033002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).