methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate

C21H19FN4O3 — CID 109122118

IUPACmethyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(NCCc3ccc(F)cc3)nn2)c1
InChIInChI=1S/C21H19FN4O3/c1-29-21(28)15-3-2-4-17(13-15)24-20(27)18-9-10-19(26-25-18)23-12-11-14-5-7-16(22)8-6-14/h2-10,13H,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeySUYJVTUXWCDMGD-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.31
Rot. Bonds7

About methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate

methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109122118) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate
PubChem CID109122118
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namemethyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(NCCc3ccc(F)cc3)nn2)c1
InChIInChI=1S/C21H19FN4O3/c1-29-21(28)15-3-2-4-17(13-15)24-20(27)18-9-10-19(26-25-18)23-12-11-14-5-7-16(22)8-6-14/h2-10,13H,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeySUYJVTUXWCDMGD-UHFFFAOYSA-N
XLogP3.31
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate
CID 109122119
methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate
CID 109124556
N-(3,4-dimethylphenyl)-6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carboxamide
CID 109122089
N-(3,4-difluorophenyl)-6-[2-(4-methoxyphenyl)ethylamino]pyridazine-3-carboxamide
CID 109122508
methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129789
methyl 3-[[6-[(3,4-difluorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109129957
N-[2-(4-fluorophenyl)ethyl]-6-[2-(3-methoxyphenyl)ethylamino]pyridazine-3-carboxamide
CID 109122136
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
N-(3-chlorophenyl)-6-[2-(3-methoxyphenyl)ethylamino]pyridazine-3-carboxamide
CID 109122361
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748
6-[2-(4-fluorophenyl)ethylamino]-N-(3-methoxypropyl)pyridazine-3-carboxamide
CID 109114295
N-(4-ethylphenyl)-6-[2-(3-methoxyphenyl)ethylamino]pyridazine-3-carboxamide
CID 109122354

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate (CID 109122118) is methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(NCCc3ccc(F)cc3)nn2)c1.
What is the InChIKey of methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is SUYJVTUXWCDMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-29-21(28)15-3-2-4-17(13-15)24-20(27)18-9-10-19(26-25-18)23-12-11-14-5-7-16(22)8-6-14/h2-10,13H,11-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate?
methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 394.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[2-(4-fluorophenyl)ethylamino]pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109122118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).