(3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone

C20H13F5N8O2S — CID 146997583

About (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone

(3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone (PubChem CID 146997583) has the molecular formula C20H13F5N8O2S and a molecular weight of 524.44 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone
• PubChem CID: 146997583
• Molecular Formula: C20H13F5N8O2S
• Molecular Weight: 524.44 g/mol
• Exact Mass: 524.08
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone
• SMILES: O=C(c1cnnc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)c1)N1CC(F)(F)C1
• InChI: InChI=1S/C20H13F5N8O2S/c21-19(22)9-32(10-19)17(34)11-5-14(30-28-6-11)33(15-7-26-3-4-27-15)8-12-1-2-13(36-12)16-29-18(35-31-16)20(23,24)25/h1-7H,8-10H2
• InChIKey: ARJWRAWQBGADLY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 114.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.44
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone (CID 146997583) is (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone is O=C(c1cnnc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)c1)N1CC(F)(F)C1.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone?

The InChIKey is ARJWRAWQBGADLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N8O2S/c21-19(22)9-32(10-19)17(34)11-5-14(30-28-6-11)33(15-7-26-3-4-27-15)8-12-1-2-13(36-12)16-29-18(35-31-16)20(23,24)25/h1-7H,8-10H2.

What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone has a molecular weight of 524.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone is sourced from PubChem (CID 146997583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).