methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate

C20H16FN3O4 — CID 42161921

IUPACmethyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C20H16FN3O4/c1-28-20(27)14-5-7-16(8-6-14)22-19(26)17-9-10-18(25)24(23-17)12-13-3-2-4-15(21)11-13/h2-11H,12H2,1H3,(H,22,26)
InChIKeyQUHLCYLFWKCMEH-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.47
Rot. Bonds5

About methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate

methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate (PubChem CID 42161921) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate
PubChem CID42161921
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Namemethyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C20H16FN3O4/c1-28-20(27)14-5-7-16(8-6-14)22-19(26)17-9-10-18(25)24(23-17)12-13-3-2-4-15(21)11-13/h2-11H,12H2,1H3,(H,22,26)
InChIKeyQUHLCYLFWKCMEH-UHFFFAOYSA-N
XLogP2.47
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate (CID 42161921) is methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)cc1.
What is the InChIKey of methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate?
The InChIKey is QUHLCYLFWKCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c1-28-20(27)14-5-7-16(8-6-14)22-19(26)17-9-10-18(25)24(23-17)12-13-3-2-4-15(21)11-13/h2-11H,12H2,1H3,(H,22,26).
What are the key properties of methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate?
methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate has a molecular weight of 381.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 42161921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).