N'-[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-yl]-N,N-dimethylmethanimidamide

C29H36F3N7O3S — CID 121427502

IUPACN'-[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-yl]-N,N-dimethylmethanimidamide
SMILESCc1c(Cc2c(CN3CCC4(CCS4(=O)=O)C3)nc3c(/N=C/N(C)C)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C29H36F3N7O3S/c1-20-21(5-4-6-22(20)29(30,31)32)15-25-24(17-37-9-7-28(18-37)8-14-43(28,40)41)34-27-23(33-19-36(2)3)16-26(35-39(25)27)38-10-12-42-13-11-38/h4-6,16,19H,7-15,17-18H2,1-3H3/b33-19+
InChIKeyJHSGLIUOKNIGHS-HNSNBQBZSA-N
MW619.71 g/mol
LogP3.47
Rot. Bonds7

About N'-[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-yl]-N,N-dimethylmethanimidamide

N'-[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-yl]-N,N-dimethylmethanimidamide (PubChem CID 121427502) has the molecular formula C29H36F3N7O3S and a molecular weight of 619.71 g/mol. Its IUPAC name is N'-[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-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[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-yl]-N,N-dimethylmethanimidamide
PubChem CID121427502
Molecular FormulaC29H36F3N7O3S
Molecular Weight619.71 g/mol
Exact Mass619.26
IUPAC NameN'-[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-yl]-N,N-dimethylmethanimidamide
SMILESCc1c(Cc2c(CN3CCC4(CCS4(=O)=O)C3)nc3c(/N=C/N(C)C)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C29H36F3N7O3S/c1-20-21(5-4-6-22(20)29(30,31)32)15-25-24(17-37-9-7-28(18-37)8-14-43(28,40)41)34-27-23(33-19-36(2)3)16-26(35-39(25)27)38-10-12-42-13-11-38/h4-6,16,19H,7-15,17-18H2,1-3H3/b33-19+
InChIKeyJHSGLIUOKNIGHS-HNSNBQBZSA-N
XLogP3.47
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.71
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[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-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[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-yl]-N,N-dimethylmethanimidamide (CID 121427502) is N'-[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-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[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-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[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-yl]-N,N-dimethylmethanimidamide is Cc1c(Cc2c(CN3CCC4(CCS4(=O)=O)C3)nc3c(/N=C/N(C)C)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.
What is the InChIKey of N'-[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-yl]-N,N-dimethylmethanimidamide?
The InChIKey is JHSGLIUOKNIGHS-HNSNBQBZSA-N. The full InChI is InChI=1S/C29H36F3N7O3S/c1-20-21(5-4-6-22(20)29(30,31)32)15-25-24(17-37-9-7-28(18-37)8-14-43(28,40)41)34-27-23(33-19-36(2)3)16-26(35-39(25)27)38-10-12-42-13-11-38/h4-6,16,19H,7-15,17-18H2,1-3H3/b33-19+.
What are the key properties of N'-[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-yl]-N,N-dimethylmethanimidamide?
N'-[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-yl]-N,N-dimethylmethanimidamide has a molecular weight of 619.71 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[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-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 121427502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).