N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide

C26H21FN4O3 — CID 50812935

IUPACN-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide
SMILESCc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(CC(=O)Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C26H21FN4O3/c1-17-10-12-18(13-11-17)22-15-23(29-25(33)19-6-3-2-4-7-19)26(34)31(30-22)16-24(32)28-21-9-5-8-20(27)14-21/h2-15H,16H2,1H3,(H,28,32)(H,29,33)
InChIKeyUIIRAINWOQWKGH-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.25
Rot. Bonds6

About N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide

N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide (PubChem CID 50812935) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide
PubChem CID50812935
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC NameN-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide
SMILESCc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(CC(=O)Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C26H21FN4O3/c1-17-10-12-18(13-11-17)22-15-23(29-25(33)19-6-3-2-4-7-19)26(34)31(30-22)16-24(32)28-21-9-5-8-20(27)14-21/h2-15H,16H2,1H3,(H,28,32)(H,29,33)
InChIKeyUIIRAINWOQWKGH-UHFFFAOYSA-N
XLogP4.25
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50813225
N-[2-[2-(2-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]benzamide
CID 50812970
N-[2-[2-(3-bromoanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]-2-methylpropanamide
CID 50813237
2-[5-acetamido-3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 50812977
2-[5-acetamido-3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-naphthalen-1-ylacetamide
CID 50813032
N-[2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50812888
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanamide
CID 50813022
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662380
N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50813110
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]-2-methylpropanamide
CID 50813202
N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide
CID 50813083
2-[5-acetamido-3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 50812901

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide?
The IUPAC name of N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide (CID 50812935) is N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide.
What is the SMILES notation for N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide?
The canonical SMILES for N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide is Cc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(CC(=O)Nc3cccc(F)c3)n2)cc1.
What is the InChIKey of N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide?
The InChIKey is UIIRAINWOQWKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-17-10-12-18(13-11-17)22-15-23(29-25(33)19-6-3-2-4-7-19)26(34)31(30-22)16-24(32)28-21-9-5-8-20(27)14-21/h2-15H,16H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide?
N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide has a molecular weight of 456.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluoroanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide is sourced from PubChem (CID 50812935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).