1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide

C22H20F2N4O3 — CID 53066181

IUPAC1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(F)c(F)c3)n2)cc1C
InChIInChI=1S/C22H20F2N4O3/c1-13-3-4-15(11-14(13)2)26-22(31)19-7-8-21(30)28(27-19)10-9-20(29)25-16-5-6-17(23)18(24)12-16/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyCOFDNGFATAGRIX-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.42
Rot. Bonds6

About 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide

1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 53066181) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID53066181
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(F)c(F)c3)n2)cc1C
InChIInChI=1S/C22H20F2N4O3/c1-13-3-4-15(11-14(13)2)26-22(31)19-7-8-21(30)28(27-19)10-9-20(29)25-16-5-6-17(23)18(24)12-16/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyCOFDNGFATAGRIX-UHFFFAOYSA-N
XLogP3.42
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065999
1-(3-anilino-3-oxopropyl)-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066191
N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide
CID 53066184
1-butyl-N-(3,4-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 42161973
1-[3-(cyclopropylamino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066171
1-[3-(cycloheptylamino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066145
N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248130
N-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41248002
1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 53065932
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065956
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066085
1-(3-anilino-3-oxopropyl)-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066008

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide (CID 53066181) is 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(F)c(F)c3)n2)cc1C.
What is the InChIKey of 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is COFDNGFATAGRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-13-3-4-15(11-14(13)2)26-22(31)19-7-8-21(30)28(27-19)10-9-20(29)25-16-5-6-17(23)18(24)12-16/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,26,31).
What are the key properties of 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide?
1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 53066181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).