2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine

C26H31F3N6O3S — CID 121427505

About 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine

2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine (PubChem CID 121427505) has the molecular formula C26H31F3N6O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

• Compound Name: 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
• PubChem CID: 121427505
• Molecular Formula: C26H31F3N6O3S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.21
• IUPAC Name: 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
• SMILES: Cc1c(Cc2c(CN3CCC4(CCS4(=O)=O)C3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
• InChI: InChI=1S/C26H31F3N6O3S/c1-17-18(3-2-4-19(17)26(27,28)29)13-22-21(15-33-7-5-25(16-33)6-12-39(25,36)37)31-24-20(30)14-23(32-35(22)24)34-8-10-38-11-9-34/h2-4,14H,5-13,15-16,30H2,1H3
• InChIKey: MRCNFQNPXOVJHH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 106.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?

The IUPAC name of 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine (CID 121427505) is 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine.

What is the SMILES notation for 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?

The canonical SMILES for 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine is Cc1c(Cc2c(CN3CCC4(CCS4(=O)=O)C3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.

What is the InChIKey of 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?

The InChIKey is MRCNFQNPXOVJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3S/c1-17-18(3-2-4-19(17)26(27,28)29)13-22-21(15-33-7-5-25(16-33)6-12-39(25,36)37)31-24-20(30)14-23(32-35(22)24)34-8-10-38-11-9-34/h2-4,14H,5-13,15-16,30H2,1H3.

What are the key properties of 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?

2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine has a molecular weight of 564.63 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dioxo-1λ6-thia-7-azaspiro[3.4]octan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 121427505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).