4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile

C26H18FN3O4S — CID 10117090

IUPAC4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(=O)c3ccc(C#N)cc3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H18FN3O4S/c1-35(33,34)22-12-8-18(9-13-22)23-15-29-30(16-24(31)19-4-2-17(14-28)3-5-19)26(32)25(23)20-6-10-21(27)11-7-20/h2-13,15H,16H2,1H3
InChIKeyYBWAAXUWCXOLDI-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.87
Rot. Bonds6

About 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile

4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile (PubChem CID 10117090) has the molecular formula C26H18FN3O4S and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile
PubChem CID10117090
Molecular FormulaC26H18FN3O4S
Molecular Weight487.51 g/mol
Exact Mass487.10
IUPAC Name4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(=O)c3ccc(C#N)cc3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H18FN3O4S/c1-35(33,34)22-12-8-18(9-13-22)23-15-29-30(16-24(31)19-4-2-17(14-28)3-5-19)26(32)25(23)20-6-10-21(27)11-7-20/h2-13,15H,16H2,1H3
InChIKeyYBWAAXUWCXOLDI-UHFFFAOYSA-N
XLogP3.87
TPSA109.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile (CID 10117090) is 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile is CS(=O)(=O)c1ccc(-c2cnn(CC(=O)c3ccc(C#N)cc3)c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile?
The InChIKey is YBWAAXUWCXOLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O4S/c1-35(33,34)22-12-8-18(9-13-22)23-15-29-30(16-24(31)19-4-2-17(14-28)3-5-19)26(32)25(23)20-6-10-21(27)11-7-20/h2-13,15H,16H2,1H3.
What are the key properties of 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile?
4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile has a molecular weight of 487.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile is sourced from PubChem (CID 10117090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).