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

C30H38F3N7O3S — CID 121427337

IUPACN'-[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-yl]-N,N-dimethylmethanimidamide
SMILESCc1c(Cc2c(CN3CCCC34CCS(=O)(=O)C4)nc3c(/N=C/N(C)C)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C30H38F3N7O3S/c1-21-22(6-4-7-23(21)30(31,32)33)16-26-25(18-39-10-5-8-29(39)9-15-44(41,42)19-29)35-28-24(34-20-37(2)3)17-27(36-40(26)28)38-11-13-43-14-12-38/h4,6-7,17,20H,5,8-16,18-19H2,1-3H3/b34-20+
InChIKeyXTGPVYRVIDRPPZ-QXUDOOCXSA-N
MW633.74 g/mol
LogP3.86
Rot. Bonds7

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

N'-[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-yl]-N,N-dimethylmethanimidamide (PubChem CID 121427337) has the molecular formula C30H38F3N7O3S and a molecular weight of 633.74 g/mol. Its IUPAC name is N'-[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-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[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-yl]-N,N-dimethylmethanimidamide
PubChem CID121427337
Molecular FormulaC30H38F3N7O3S
Molecular Weight633.74 g/mol
Exact Mass633.27
IUPAC NameN'-[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-yl]-N,N-dimethylmethanimidamide
SMILESCc1c(Cc2c(CN3CCCC34CCS(=O)(=O)C4)nc3c(/N=C/N(C)C)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C30H38F3N7O3S/c1-21-22(6-4-7-23(21)30(31,32)33)16-26-25(18-39-10-5-8-29(39)9-15-44(41,42)19-29)35-28-24(34-20-37(2)3)17-27(36-40(26)28)38-11-13-43-14-12-38/h4,6-7,17,20H,5,8-16,18-19H2,1-3H3/b34-20+
InChIKeyXTGPVYRVIDRPPZ-QXUDOOCXSA-N
XLogP3.86
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.74
LogP ≤ 53.86
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-[(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-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[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-yl]-N,N-dimethylmethanimidamide (CID 121427337) is N'-[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-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[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-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[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-yl]-N,N-dimethylmethanimidamide is Cc1c(Cc2c(CN3CCCC34CCS(=O)(=O)C4)nc3c(/N=C/N(C)C)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.
What is the InChIKey of N'-[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-yl]-N,N-dimethylmethanimidamide?
The InChIKey is XTGPVYRVIDRPPZ-QXUDOOCXSA-N. The full InChI is InChI=1S/C30H38F3N7O3S/c1-21-22(6-4-7-23(21)30(31,32)33)16-26-25(18-39-10-5-8-29(39)9-15-44(41,42)19-29)35-28-24(34-20-37(2)3)17-27(36-40(26)28)38-11-13-43-14-12-38/h4,6-7,17,20H,5,8-16,18-19H2,1-3H3/b34-20+.
What are the key properties of N'-[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-yl]-N,N-dimethylmethanimidamide?
N'-[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-yl]-N,N-dimethylmethanimidamide has a molecular weight of 633.74 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[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-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 121427337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).