methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate

C21H19FN4O3 — CID 109122187

IUPACmethyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(C(=O)NCCc2ccc(F)cc2)nn1
InChIInChI=1S/C21H19FN4O3/c1-29-21(28)16-4-2-3-5-17(16)24-19-11-10-18(25-26-19)20(27)23-13-12-14-6-8-15(22)9-7-14/h2-11H,12-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyLQSRZLOLWAECOE-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.12
Rot. Bonds7

About methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate

methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate (PubChem CID 109122187) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate
PubChem CID109122187
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namemethyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(C(=O)NCCc2ccc(F)cc2)nn1
InChIInChI=1S/C21H19FN4O3/c1-29-21(28)16-4-2-3-5-17(16)24-19-11-10-18(25-26-19)20(27)23-13-12-14-6-8-15(22)9-7-14/h2-11H,12-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyLQSRZLOLWAECOE-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-6-(2-methoxy-5-methylanilino)pyridazine-3-carboxamide
CID 109122177
6-(2,4-difluoroanilino)-N-[2-(4-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 109122195
6-(2,6-difluoroanilino)-N-[2-(4-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 109122201
N-[2-(4-methoxyphenyl)ethyl]-6-(2-methylanilino)pyridazine-3-carboxamide
CID 109122525
6-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 62186107
methyl 2-[[6-[(4-ethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128007
N-[2-(2-fluorophenyl)ethyl]-6-(2-methoxyanilino)pyridazine-3-carboxamide
CID 109122026
6-[(4-fluorophenyl)methylamino]-N-(2-phenylethyl)pyridazine-3-carboxamide
CID 109119413
6-(2-fluoroanilino)-N-(2-methoxyethyl)pyridazine-3-carboxamide
CID 109114000
6-(tert-butylamino)-N-[2-(4-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 109122145
methyl 2-[[6-(pyridin-3-ylmethylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109121184
methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate
CID 109281638

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate (CID 109122187) is methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccc(C(=O)NCCc2ccc(F)cc2)nn1.
What is the InChIKey of methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate?
The InChIKey is LQSRZLOLWAECOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-29-21(28)16-4-2-3-5-17(16)24-19-11-10-18(25-26-19)20(27)23-13-12-14-6-8-15(22)9-7-14/h2-11H,12-13H2,1H3,(H,23,27)(H,24,26).
What are the key properties of methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate?
methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate has a molecular weight of 394.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109122187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).