4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine

C22H15F3N4O2S — CID 12070271

IUPAC4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCS(=O)(=O)c1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H15F3N4O2S/c1-32(30,31)21-26-11-10-18(27-21)17-13-19(14-6-3-2-4-7-14)28-29-20(17)15-8-5-9-16(12-15)22(23,24)25/h2-13H,1H3
InChIKeyCEBBTECGRYPYBJ-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.69
Rot. Bonds4

About 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine

4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine (PubChem CID 12070271) has the molecular formula C22H15F3N4O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine.

Molecular Properties

Compound Name4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine
PubChem CID12070271
Molecular FormulaC22H15F3N4O2S
Molecular Weight456.45 g/mol
Exact Mass456.09
IUPAC Name4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCS(=O)(=O)c1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H15F3N4O2S/c1-32(30,31)21-26-11-10-18(27-21)17-13-19(14-6-3-2-4-7-14)28-29-20(17)15-8-5-9-16(12-15)22(23,24)25/h2-13H,1H3
InChIKeyCEBBTECGRYPYBJ-UHFFFAOYSA-N
XLogP4.69
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine?
The IUPAC name of 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine (CID 12070271) is 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine.
What is the SMILES notation for 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine?
The canonical SMILES for 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine is CS(=O)(=O)c1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine?
The InChIKey is CEBBTECGRYPYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S/c1-32(30,31)21-26-11-10-18(27-21)17-13-19(14-6-3-2-4-7-14)28-29-20(17)15-8-5-9-16(12-15)22(23,24)25/h2-13H,1H3.
What are the key properties of 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine?
4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine has a molecular weight of 456.45 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine is sourced from PubChem (CID 12070271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).