methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate

C20H17ClF3N5O3 — CID 32802441

IUPACmethyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(NCCNc2ccc(C(F)(F)F)cn2)c(Cl)c1=O
InChIInChI=1S/C20H17ClF3N5O3/c1-32-19(31)13-4-2-3-5-15(13)29-18(30)17(21)14(11-28-29)25-8-9-26-16-7-6-12(10-27-16)20(22,23)24/h2-7,10-11,25H,8-9H2,1H3,(H,26,27)
InChIKeyKGCSQFUIJRQELS-UHFFFAOYSA-N
MW467.84 g/mol
LogP3.61
Rot. Bonds7

About methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate

methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate (PubChem CID 32802441) has the molecular formula C20H17ClF3N5O3 and a molecular weight of 467.84 g/mol. Its IUPAC name is methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate
PubChem CID32802441
Molecular FormulaC20H17ClF3N5O3
Molecular Weight467.84 g/mol
Exact Mass467.10
IUPAC Namemethyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(NCCNc2ccc(C(F)(F)F)cn2)c(Cl)c1=O
InChIInChI=1S/C20H17ClF3N5O3/c1-32-19(31)13-4-2-3-5-15(13)29-18(30)17(21)14(11-28-29)25-8-9-26-16-7-6-12(10-27-16)20(22,23)24/h2-7,10-11,25H,8-9H2,1H3,(H,26,27)
InChIKeyKGCSQFUIJRQELS-UHFFFAOYSA-N
XLogP3.61
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
CID 133277487
N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]ethyl]acetamide
CID 17419898
methyl 2-[5-chloro-6-oxo-4-(pyrazolo[1,5-a]pyrimidin-7-ylmethylamino)pyridazin-1-yl]benzoate
CID 133439833
methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
CID 36597870
methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate
CID 133445021
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24656839
3-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 60507712
4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133460033
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60504252
4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55447209
methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
CID 133439078

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate (CID 32802441) is methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate is COC(=O)c1ccccc1-n1ncc(NCCNc2ccc(C(F)(F)F)cn2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate?
The InChIKey is KGCSQFUIJRQELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3/c1-32-19(31)13-4-2-3-5-15(13)29-18(30)17(21)14(11-28-29)25-8-9-26-16-7-6-12(10-27-16)20(22,23)24/h2-7,10-11,25H,8-9H2,1H3,(H,26,27).
What are the key properties of methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate?
methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate has a molecular weight of 467.84 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate is sourced from PubChem (CID 32802441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).