ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate

C23H28N6O3 — CID 29134263

IUPACethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3ccc4nnc(C(C)C)n4n3)CC2)cc1
InChIInChI=1S/C23H28N6O3/c1-4-32-23(31)17-5-7-18(8-6-17)24-22(30)16-11-13-28(14-12-16)20-10-9-19-25-26-21(15(2)3)29(19)27-20/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,30)
InChIKeyJHDZQUNGFTWMNF-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.28
Rot. Bonds6

About ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 29134263) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID29134263
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Nameethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3ccc4nnc(C(C)C)n4n3)CC2)cc1
InChIInChI=1S/C23H28N6O3/c1-4-32-23(31)17-5-7-18(8-6-17)24-22(30)16-11-13-28(14-12-16)20-10-9-19-25-26-21(15(2)3)29(19)27-20/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,30)
InChIKeyJHDZQUNGFTWMNF-UHFFFAOYSA-N
XLogP3.28
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3S)-N-(4-acetamidophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39352624
(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310763
butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate
CID 42655687
ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008394
N-[4-(diethylamino)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46567401
ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
CID 90519480
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39351137
ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 53085575
N-(4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439068
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
6-(4-ethylpiperazin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 39036075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate (CID 29134263) is ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(c3ccc4nnc(C(C)C)n4n3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is JHDZQUNGFTWMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-4-32-23(31)17-5-7-18(8-6-17)24-22(30)16-11-13-28(14-12-16)20-10-9-19-25-26-21(15(2)3)29(19)27-20/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,30).
What are the key properties of ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 436.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 29134263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).