N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide

C23H23FN4O3 — CID 53066184

IUPACN-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(F)cc3C)n2)cc1C
InChIInChI=1S/C23H23FN4O3/c1-14-4-6-18(13-15(14)2)25-23(31)20-8-9-22(30)28(27-20)11-10-21(29)26-19-7-5-17(24)12-16(19)3/h4-9,12-13H,10-11H2,1-3H3,(H,25,31)(H,26,29)
InChIKeyHUDXTLHESBXBHF-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.59
Rot. Bonds6

About N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide

N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide (PubChem CID 53066184) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide
PubChem CID53066184
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(F)cc3C)n2)cc1C
InChIInChI=1S/C23H23FN4O3/c1-14-4-6-18(13-15(14)2)25-23(31)20-8-9-22(30)28(27-20)11-10-21(29)26-19-7-5-17(24)12-16(19)3/h4-9,12-13H,10-11H2,1-3H3,(H,25,31)(H,26,29)
InChIKeyHUDXTLHESBXBHF-UHFFFAOYSA-N
XLogP3.59
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066181
1-(3-anilino-3-oxopropyl)-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066191
N-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41248002
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
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065956
1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065987
1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065999
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-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066085
1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248050
1-(3-anilino-3-oxopropyl)-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066008

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide (CID 53066184) is N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(F)cc3C)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is HUDXTLHESBXBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-14-4-6-18(13-15(14)2)25-23(31)20-8-9-22(30)28(27-20)11-10-21(29)26-19-7-5-17(24)12-16(19)3/h4-9,12-13H,10-11H2,1-3H3,(H,25,31)(H,26,29).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 53066184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).