methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate

C23H21ClFN3O4 — CID 151946866

IUPACmethyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H21ClFN3O4/c1-23(2,3)32-21(29)13-8-10-14(11-9-13)26-18-12-17(27-28-20(18)22(30)31-4)19-15(24)6-5-7-16(19)25/h5-12H,1-4H3,(H,26,27)
InChIKeyTVVFWFPDDAPZDE-UHFFFAOYSA-N
MW457.89 g/mol
LogP5.42
Rot. Bonds5

About methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate

methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate (PubChem CID 151946866) has the molecular formula C23H21ClFN3O4 and a molecular weight of 457.89 g/mol. Its IUPAC name is methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate
PubChem CID151946866
Molecular FormulaC23H21ClFN3O4
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC Namemethyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H21ClFN3O4/c1-23(2,3)32-21(29)13-8-10-14(11-9-13)26-18-12-17(27-28-20(18)22(30)31-4)19-15(24)6-5-7-16(19)25/h5-12H,1-4H3,(H,26,27)
InChIKeyTVVFWFPDDAPZDE-UHFFFAOYSA-N
XLogP5.42
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate with MolForge

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Related Compounds

Ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate
CID 129276811
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
Tert-butyl 3-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate
CID 149991070
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-methylsulfonylanilino)pyridazine-3-carboxylate
CID 150899524
2-[4-[[3-Carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]phenyl]acetic acid
CID 151585643
Tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate
CID 151655083
Methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate
CID 151927451

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate (CID 151946866) is methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate?
The InChIKey is TVVFWFPDDAPZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4/c1-23(2,3)32-21(29)13-8-10-14(11-9-13)26-18-12-17(27-28-20(18)22(30)31-4)19-15(24)6-5-7-16(19)25/h5-12H,1-4H3,(H,26,27).
What are the key properties of methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate?
methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate has a molecular weight of 457.89 g/mol, XLogP of 5.42, 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-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate is sourced from PubChem (CID 151946866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).