2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine

C27H33F3N6O3S — CID 121427513

IUPAC2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
SMILESCc1c(Cc2c(CN3CCC4(CCS(=O)(=O)C4)C3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C27H33F3N6O3S/c1-18-19(3-2-4-20(18)27(28,29)30)13-23-22(15-34-7-5-26(16-34)6-12-40(37,38)17-26)32-25-21(31)14-24(33-36(23)25)35-8-10-39-11-9-35/h2-4,14H,5-13,15-17,31H2,1H3
InChIKeyFRVFZCCGBXLSHB-UHFFFAOYSA-N
MW578.66 g/mol
LogP3.08
Rot. Bonds5

About 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine

2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine (PubChem CID 121427513) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
PubChem CID121427513
Molecular FormulaC27H33F3N6O3S
Molecular Weight578.66 g/mol
Exact Mass578.23
IUPAC Name2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
SMILESCc1c(Cc2c(CN3CCC4(CCS(=O)(=O)C4)C3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C27H33F3N6O3S/c1-18-19(3-2-4-20(18)27(28,29)30)13-23-22(15-34-7-5-26(16-34)6-12-40(37,38)17-26)32-25-21(31)14-24(33-36(23)25)35-8-10-39-11-9-35/h2-4,14H,5-13,15-17,31H2,1H3
InChIKeyFRVFZCCGBXLSHB-UHFFFAOYSA-N
XLogP3.08
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-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-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine (CID 121427513) is 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-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-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-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-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine is Cc1c(Cc2c(CN3CCC4(CCS(=O)(=O)C4)C3)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.
What is the InChIKey of 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?
The InChIKey is FRVFZCCGBXLSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O3S/c1-18-19(3-2-4-20(18)27(28,29)30)13-23-22(15-34-7-5-26(16-34)6-12-40(37,38)17-26)32-25-21(31)14-24(33-36(23)25)35-8-10-39-11-9-35/h2-4,14H,5-13,15-17,31H2,1H3.
What are the key properties of 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?
2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-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 578.66 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-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 121427513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).