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

C27H33F3N6O3S — CID 121427334

IUPAC2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
SMILESCc1c(Cc2c(CN3CCCC34CCS(=O)(=O)C4)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C27H33F3N6O3S/c1-18-19(4-2-5-20(18)27(28,29)30)14-23-22(16-35-8-3-6-26(35)7-13-40(37,38)17-26)32-25-21(31)15-24(33-36(23)25)34-9-11-39-12-10-34/h2,4-5,15H,3,6-14,16-17,31H2,1H3
InChIKeyPIPKVMMXLNNVKS-UHFFFAOYSA-N
MW578.66 g/mol
LogP3.22
Rot. Bonds5

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

2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine (PubChem CID 121427334) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
PubChem CID121427334
Molecular FormulaC27H33F3N6O3S
Molecular Weight578.66 g/mol
Exact Mass578.23
IUPAC Name2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
SMILESCc1c(Cc2c(CN3CCCC34CCS(=O)(=O)C4)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C27H33F3N6O3S/c1-18-19(4-2-5-20(18)27(28,29)30)14-23-22(16-35-8-3-6-26(35)7-13-40(37,38)17-26)32-25-21(31)15-24(33-36(23)25)34-9-11-39-12-10-34/h2,4-5,15H,3,6-14,16-17,31H2,1H3
InChIKeyPIPKVMMXLNNVKS-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-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-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine (CID 121427334) is 2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-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-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine is Cc1c(Cc2c(CN3CCCC34CCS(=O)(=O)C4)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.
What is the InChIKey of 2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?
The InChIKey is PIPKVMMXLNNVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O3S/c1-18-19(4-2-5-20(18)27(28,29)30)14-23-22(16-35-8-3-6-26(35)7-13-40(37,38)17-26)32-25-21(31)15-24(33-36(23)25)34-9-11-39-12-10-34/h2,4-5,15H,3,6-14,16-17,31H2,1H3.
What are the key properties of 2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine?
2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-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 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dioxo-7λ6-thia-1-azaspiro[4.4]nonan-1-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 121427334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).