1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H21FN4O3 — CID 53157467

IUPAC1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)c(C)c1
InChIInChI=1S/C21H21FN4O3/c1-13-3-8-17(14(2)11-13)24-19(27)12-26-20(28)10-9-18(25-26)21(29)23-16-6-4-15(22)5-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyUMZBKDHSMBKEMW-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.00
Rot. Bonds5

About 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 53157467) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID53157467
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)c(C)c1
InChIInChI=1S/C21H21FN4O3/c1-13-3-8-17(14(2)11-13)24-19(27)12-26-20(28)10-9-18(25-26)21(29)23-16-6-4-15(22)5-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyUMZBKDHSMBKEMW-UHFFFAOYSA-N
XLogP3.00
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-1-[2-(2-methylanilino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 53157463
1-(2-anilino-2-oxoethyl)-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 53157462
1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 53336336
2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)-N-(4-methylphenyl)acetamide
CID 145131523
4-N-(2,4-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049592
1-(4-bromophenyl)-N-(2,4-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4673811
1-(4-bromophenyl)-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4679749
N-[4-(difluoromethoxy)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55765041
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55777377
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 53367203
N-(3,4-dimethylphenyl)-1-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 942686
N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342400

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 53157467) is 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is UMZBKDHSMBKEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-13-3-8-17(14(2)11-13)24-19(27)12-26-20(28)10-9-18(25-26)21(29)23-16-6-4-15(22)5-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)(H,24,27).
What are the key properties of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 53157467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).