N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide

C27H23FN4O3 — CID 50813083

IUPACN-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide
SMILESCc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(C(C)C(=O)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C27H23FN4O3/c1-17-8-10-19(11-9-17)23-16-24(30-26(34)20-6-4-3-5-7-20)27(35)32(31-23)18(2)25(33)29-22-14-12-21(28)13-15-22/h3-16,18H,1-2H3,(H,29,33)(H,30,34)
InChIKeyLLDIHPNSNCOVFH-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.81
Rot. Bonds6

About N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide

N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide (PubChem CID 50813083) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide
PubChem CID50813083
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC NameN-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide
SMILESCc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(C(C)C(=O)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C27H23FN4O3/c1-17-8-10-19(11-9-17)23-16-24(30-26(34)20-6-4-3-5-7-20)27(35)32(31-23)18(2)25(33)29-22-14-12-21(28)13-15-22/h3-16,18H,1-2H3,(H,29,33)(H,30,34)
InChIKeyLLDIHPNSNCOVFH-UHFFFAOYSA-N
XLogP4.81
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide?
The IUPAC name of N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide (CID 50813083) is N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide.
What is the SMILES notation for N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide?
The canonical SMILES for N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide is Cc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(C(C)C(=O)Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide?
The InChIKey is LLDIHPNSNCOVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-17-8-10-19(11-9-17)23-16-24(30-26(34)20-6-4-3-5-7-20)27(35)32(31-23)18(2)25(33)29-22-14-12-21(28)13-15-22/h3-16,18H,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide?
N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide has a molecular weight of 470.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]benzamide is sourced from PubChem (CID 50813083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).