6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone

C22H17F3N8O3S — CID 155677022

About 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone

6-oxa-1-azaspiro[3.3]heptan-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 155677022) has the molecular formula C22H17F3N8O3S and a molecular weight of 530.49 g/mol. Its IUPAC name is 6-oxa-1-azaspiro[3.3]heptan-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: 6-oxa-1-azaspiro[3.3]heptan-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: 155677022
• Molecular Formula: C22H17F3N8O3S
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.11
• IUPAC Name: 6-oxa-1-azaspiro[3.3]heptan-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)N1CCC12COC2
• InChI: InChI=1S/C22H17F3N8O3S/c23-22(24,25)20-29-18(31-36-20)15-2-1-14(37-15)10-32(17-9-26-4-5-27-17)16-7-13(8-28-30-16)19(34)33-6-3-21(33)11-35-12-21/h1-2,4-5,7-9H,3,6,10-12H2
• InChIKey: PSFHFFMKOGHVBU-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 123.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-oxa-1-azaspiro[3.3]heptan-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 6-oxa-1-azaspiro[3.3]heptan-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 155677022) is 6-oxa-1-azaspiro[3.3]heptan-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 6-oxa-1-azaspiro[3.3]heptan-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 6-oxa-1-azaspiro[3.3]heptan-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)N1CCC12COC2.

What is the InChIKey of 6-oxa-1-azaspiro[3.3]heptan-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 PSFHFFMKOGHVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O3S/c23-22(24,25)20-29-18(31-36-20)15-2-1-14(37-15)10-32(17-9-26-4-5-27-17)16-7-13(8-28-30-16)19(34)33-6-3-21(33)11-35-12-21/h1-2,4-5,7-9H,3,6,10-12H2.

What are the key properties of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyridazin-4-yl]methanone?

6-oxa-1-azaspiro[3.3]heptan-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 530.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxa-1-azaspiro[3.3]heptan-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 155677022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).