2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C39H42ClN11O4S — CID 158633825

IUPAC2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc3nccn3n2)CC1.O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc3nccn3n2)CC1
InChIInChI=1S/C21H24N6O3S.C18H18ClN5O/c28-21(17-3-5-18(6-4-17)31(29,30)26-10-1-2-11-26)25-15-13-24(14-16-25)20-8-7-19-22-9-12-27(19)23-20;19-15-3-1-14(2-4-15)13-18(25)23-11-9-22(10-12-23)17-6-5-16-20-7-8-24(16)21-17/h3-9,12H,1-2,10-11,13-16H2;1-8H,9-13H2
InChIKeyHZNBBSGETMJUJG-UHFFFAOYSA-N
MW796.36 g/mol
LogP3.75
Rot. Bonds7

About 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 158633825) has the molecular formula C39H42ClN11O4S and a molecular weight of 796.36 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID158633825
Molecular FormulaC39H42ClN11O4S
Molecular Weight796.36 g/mol
Exact Mass795.28
IUPAC Name2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc3nccn3n2)CC1.O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc3nccn3n2)CC1
InChIInChI=1S/C21H24N6O3S.C18H18ClN5O/c28-21(17-3-5-18(6-4-17)31(29,30)26-10-1-2-11-26)25-15-13-24(14-16-25)20-8-7-19-22-9-12-27(19)23-20;19-15-3-1-14(2-4-15)13-18(25)23-11-9-22(10-12-23)17-6-5-16-20-7-8-24(16)21-17/h3-9,12H,1-2,10-11,13-16H2;1-8H,9-13H2
InChIKeyHZNBBSGETMJUJG-UHFFFAOYSA-N
XLogP3.75
TPSA144.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone with MolForge

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Related Compounds

N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 172895794
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyridine-7-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]tetrazolo[1,5-a]pyridine-7-carboxamide
CID 90011957
4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 134310589
4-(4-Imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 134310592
(4-Imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 134310595
2-(3-chloro-4-fluorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;2-(2-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-chlorophenyl)-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone;(2,5-dichlorophenyl)-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone;4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)benzenesulfonamide;4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 157466473
2-(2-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-chlorophenyl)-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone;(2,5-dichlorophenyl)-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone;2-(2,5-difluorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)benzenesulfonamide;4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide;1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 158212711
N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone
CID 159735176
2-(2-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-chlorophenyl)-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone;(2,5-dichlorophenyl)-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methanone;4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)benzenesulfonamide;4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-phenylmethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 163681650
N,N-dimethyl-3-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzenesulfonamide;N,N-dimethyl-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 169721910
[4-[3-(4-Chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 44014990
[4-[3-(4-Chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 44014991

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 158633825) is 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc3nccn3n2)CC1.O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc3nccn3n2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is HZNBBSGETMJUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S.C18H18ClN5O/c28-21(17-3-5-18(6-4-17)31(29,30)26-10-1-2-11-26)25-15-13-24(14-16-25)20-8-7-19-22-9-12-27(19)23-20;19-15-3-1-14(2-4-15)13-18(25)23-11-9-22(10-12-23)17-6-5-16-20-7-8-24(16)21-17/h3-9,12H,1-2,10-11,13-16H2;1-8H,9-13H2.
What are the key properties of 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 796.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)ethanone;(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 158633825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).