methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate

C22H20ClFN4O3 — CID 151927451

IUPACmethyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H20ClFN4O3/c1-30-22(29)21-19(13-18(26-27-21)20-16(23)3-2-4-17(20)24)25-14-5-7-15(8-6-14)28-9-11-31-12-10-28/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeySYBKTLMIWUOXHY-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.30
Rot. Bonds5

About methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate

methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate (PubChem CID 151927451) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate
PubChem CID151927451
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Namemethyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H20ClFN4O3/c1-30-22(29)21-19(13-18(26-27-21)20-16(23)3-2-4-17(20)24)25-14-5-7-15(8-6-14)28-9-11-31-12-10-28/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeySYBKTLMIWUOXHY-UHFFFAOYSA-N
XLogP4.30
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(2-Chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide
CID 172470708
Ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]cinnoline-3-carboxylate
CID 72130374
Ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate
CID 129276811
(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide
CID 145053254
Methyl 6-(2-chloro-6-fluorophenyl)-4-(4-methylsulfanylanilino)pyridazine-3-carboxylate
CID 149865331
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylate
CID 149886557
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylate
CID 149920878
Methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
CID 150436776
Methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate
CID 150777810
Tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate
CID 150780104
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropylpiperazin-1-yl)sulfonylanilino]pyridazine-3-carboxylate
CID 151583536
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate
CID 151946866

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate (CID 151927451) is methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate?
The InChIKey is SYBKTLMIWUOXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-30-22(29)21-19(13-18(26-27-21)20-16(23)3-2-4-17(20)24)25-14-5-7-15(8-6-14)28-9-11-31-12-10-28/h2-8,13H,9-12H2,1H3,(H,25,26).
What are the key properties of methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate?
methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate has a molecular weight of 442.88 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate is sourced from PubChem (CID 151927451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).