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

C21H16F6N8O3 — CID 157033146

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

8-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine (PubChem CID 157033146) has the molecular formula C21H16F6N8O3 and a molecular weight of 542.40 g/mol. Its IUPAC name is 8-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine.

Molecular Properties

• Compound Name: 8-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine
• PubChem CID: 157033146
• Molecular Formula: C21H16F6N8O3
• Molecular Weight: 542.40 g/mol
• Exact Mass: 542.12
• IUPAC Name: 8-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine
• SMILES: COc1ncc(-c2cc(N3C[C@H](Oc4cc(C(F)(F)F)cnn4)C(F)(F)C3)c3ncc(F)n3n2)c(OC)n1
• InChI: InChI=1S/C21H16F6N8O3/c1-36-18-11(6-29-19(31-18)37-2)12-4-13(17-28-7-15(22)35(17)33-12)34-8-14(20(23,24)9-34)38-16-3-10(5-30-32-16)21(25,26)27/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1
• InChIKey: OEZOEMZZMIZKJT-AWEZNQCLSA-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-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine?

The IUPAC name of 8-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine (CID 157033146) is 8-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine.

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

The canonical SMILES for 8-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine is COc1ncc(-c2cc(N3C[C@H](Oc4cc(C(F)(F)F)cnn4)C(F)(F)C3)c3ncc(F)n3n2)c(OC)n1.

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

The InChIKey is OEZOEMZZMIZKJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H16F6N8O3/c1-36-18-11(6-29-19(31-18)37-2)12-4-13(17-28-7-15(22)35(17)33-12)34-8-14(20(23,24)9-34)38-16-3-10(5-30-32-16)21(25,26)27/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1.

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

8-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-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-[(4S)-3,3-difluoro-4-[5-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazine is sourced from PubChem (CID 157033146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).