tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate

C22H20ClFN4O3 — CID 150780104

IUPACtert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nnc2C(N)=O)cc1
InChIInChI=1S/C22H20ClFN4O3/c1-22(2,3)31-21(30)12-7-9-13(10-8-12)26-17-11-16(27-28-19(17)20(25)29)18-14(23)5-4-6-15(18)24/h4-11H,1-3H3,(H2,25,29)(H,26,27)
InChIKeyKBRQRPUVJPHJIF-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate

tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate (PubChem CID 150780104) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate
PubChem CID150780104
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Nametert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nnc2C(N)=O)cc1
InChIInChI=1S/C22H20ClFN4O3/c1-22(2,3)31-21(30)12-7-9-13(10-8-12)26-17-11-16(27-28-19(17)20(25)29)18-14(23)5-4-6-15(18)24/h4-11H,1-3H3,(H2,25,29)(H,26,27)
InChIKeyKBRQRPUVJPHJIF-UHFFFAOYSA-N
XLogP4.73
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]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 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
4-[[3-Carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoic acid
CID 149978591
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
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
Methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate
CID 151942860
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 tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate (CID 150780104) is tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nnc2C(N)=O)cc1.
What is the InChIKey of tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate?
The InChIKey is KBRQRPUVJPHJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-22(2,3)31-21(30)12-7-9-13(10-8-12)26-17-11-16(27-28-19(17)20(25)29)18-14(23)5-4-6-15(18)24/h4-11H,1-3H3,(H2,25,29)(H,26,27).
What are the key properties of tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate?
tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate has a molecular weight of 442.88 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-carbamoyl-6-(2-chloro-6-fluorophenyl)pyridazin-4-yl]amino]benzoate is sourced from PubChem (CID 150780104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).