acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride

C44H50Cl2F2N14O — CID 157218258

IUPACacetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride
SMILESCC=O.CCN1CCC(c2nnc3cc(-c4cc(C)c5nc(C)cn5n4)cc(F)c3n2)CC1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc(C)c2n1.Cl.Cl
InChIInChI=1S/C22H24FN7.C20H20FN7.C2H4O.2ClH/c1-4-29-7-5-15(6-8-29)21-25-20-17(23)10-16(11-19(20)26-27-21)18-9-13(2)22-24-14(3)12-30(22)28-18;1-11-7-16(27-28-10-12(2)23-20(11)28)14-8-15(21)18-17(9-14)25-26-19(24-18)13-3-5-22-6-4-13;1-2-3;;/h9-12,15H,4-8H2,1-3H3;7-10,13,22H,3-6H2,1-2H3;2H,1H3;2*1H
InChIKeyYCXAYSRXMSNAFF-UHFFFAOYSA-N
MW899.88 g/mol
LogP7.70
Rot. Bonds5

About acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride

acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride (PubChem CID 157218258) has the molecular formula C44H50Cl2F2N14O and a molecular weight of 899.88 g/mol. Its IUPAC name is acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride.

Molecular Properties

Compound Nameacetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride
PubChem CID157218258
Molecular FormulaC44H50Cl2F2N14O
Molecular Weight899.88 g/mol
Exact Mass898.36
IUPAC Nameacetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride
SMILESCC=O.CCN1CCC(c2nnc3cc(-c4cc(C)c5nc(C)cn5n4)cc(F)c3n2)CC1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc(C)c2n1.Cl.Cl
InChIInChI=1S/C22H24FN7.C20H20FN7.C2H4O.2ClH/c1-4-29-7-5-15(6-8-29)21-25-20-17(23)10-16(11-19(20)26-27-21)18-9-13(2)22-24-14(3)12-30(22)28-18;1-11-7-16(27-28-10-12(2)23-20(11)28)14-8-15(21)18-17(9-14)25-26-19(24-18)13-3-5-22-6-4-13;1-2-3;;/h9-12,15H,4-8H2,1-3H3;7-10,13,22H,3-6H2,1-2H3;2H,1H3;2*1H
InChIKeyYCXAYSRXMSNAFF-UHFFFAOYSA-N
XLogP7.70
TPSA170.06 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.88
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride with MolForge

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Related Compounds

CID 71456481
CID 71456481
N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
CID 71449348
N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-morpholin-4-yl-7-(trifluoromethyl)quinoxalin-5-amine
CID 71451157
1-[4-[8-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone
CID 71452979
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine
CID 71452980
N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
CID 71456480
Cyclopropyl-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methanone
CID 71458337
N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
CID 71460177
CID 71454729
CID 71454729
6-[8-(Difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluoro-2-piperidin-4-ylbenzotriazole
CID 170340796
US11459329, Example 24
CID 148307644
1-[4-[2-(4-Amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 177375646

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride?
The IUPAC name of acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride (CID 157218258) is acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride.
What is the SMILES notation for acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride?
The canonical SMILES for acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride is CC=O.CCN1CCC(c2nnc3cc(-c4cc(C)c5nc(C)cn5n4)cc(F)c3n2)CC1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc(C)c2n1.Cl.Cl.
What is the InChIKey of acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride?
The InChIKey is YCXAYSRXMSNAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7.C20H20FN7.C2H4O.2ClH/c1-4-29-7-5-15(6-8-29)21-25-20-17(23)10-16(11-19(20)26-27-21)18-9-13(2)22-24-14(3)12-30(22)28-18;1-11-7-16(27-28-10-12(2)23-20(11)28)14-8-15(21)18-17(9-14)25-26-19(24-18)13-3-5-22-6-4-13;1-2-3;;/h9-12,15H,4-8H2,1-3H3;7-10,13,22H,3-6H2,1-2H3;2H,1H3;2*1H.
What are the key properties of acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride?
acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride has a molecular weight of 899.88 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluoro-1,2,4-benzotriazine;7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;dihydrochloride is sourced from PubChem (CID 157218258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).