8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine

C21H16F6N8O3 — CID 157034157

About 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine

8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine (PubChem CID 157034157) has the molecular formula C21H16F6N8O3 and a molecular weight of 542.40 g/mol. Its IUPAC name is 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine.

Molecular Properties

• Compound Name: 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine
• PubChem CID: 157034157
• Molecular Formula: C21H16F6N8O3
• Molecular Weight: 542.40 g/mol
• Exact Mass: 542.12
• IUPAC Name: 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine
• SMILES: COc1ncc(-c2cc(N3CC(Oc4cc(C(F)(F)F)ncn4)C(F)(F)C3)c3ncc(F)n3n2)c(OC)n1
• InChI: InChI=1S/C21H16F6N8O3/c1-36-18-10(5-29-19(32-18)37-2)11-3-12(17-28-6-15(22)35(17)33-11)34-7-14(20(23,24)8-34)38-16-4-13(21(25,26)27)30-9-31-16/h3-6,9,14H,7-8H2,1-2H3
• InChIKey: PSHQBABKNXTIDU-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 112.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.40
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine?

The IUPAC name of 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine (CID 157034157) is 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine.

What is the SMILES notation for 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine?

The canonical SMILES for 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine is COc1ncc(-c2cc(N3CC(Oc4cc(C(F)(F)F)ncn4)C(F)(F)C3)c3ncc(F)n3n2)c(OC)n1.

What is the InChIKey of 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine?

The InChIKey is PSHQBABKNXTIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N8O3/c1-36-18-10(5-29-19(32-18)37-2)11-3-12(17-28-6-15(22)35(17)33-11)34-7-14(20(23,24)8-34)38-16-4-13(21(25,26)27)30-9-31-16/h3-6,9,14H,7-8H2,1-2H3.

What are the key properties of 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine?

8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine has a molecular weight of 542.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,3-difluoro-4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine is sourced from PubChem (CID 157034157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).