6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine

C44H44F6N10O2S2 — CID 90922617

IUPAC6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCN1CCC(c2cc(-c3ccnc(S(C)(=O)=O)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1.CSc1nccc(-c2cc(C3CCN(C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H22F3N5O2S.C22H22F3N5S/c1-30-10-7-14(8-11-30)19-13-17(18-6-9-26-21(27-18)33(2,31)32)20(29-28-19)15-4-3-5-16(12-15)22(23,24)25;1-30-10-7-14(8-11-30)19-13-17(18-6-9-26-21(27-18)31-2)20(29-28-19)15-4-3-5-16(12-15)22(23,24)25/h3-6,9,12-14H,7-8,10-11H2,1-2H3;3-6,9,12-14H,7-8,10-11H2,1-2H3
InChIKeyFULGTYPTULIDBC-UHFFFAOYSA-N
MW923.03 g/mol
LogP8.98
Rot. Bonds8

About 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine

6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine (PubChem CID 90922617) has the molecular formula C44H44F6N10O2S2 and a molecular weight of 923.03 g/mol. Its IUPAC name is 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine.

Molecular Properties

Compound Name6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine
PubChem CID90922617
Molecular FormulaC44H44F6N10O2S2
Molecular Weight923.03 g/mol
Exact Mass922.30
IUPAC Name6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCN1CCC(c2cc(-c3ccnc(S(C)(=O)=O)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1.CSc1nccc(-c2cc(C3CCN(C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H22F3N5O2S.C22H22F3N5S/c1-30-10-7-14(8-11-30)19-13-17(18-6-9-26-21(27-18)33(2,31)32)20(29-28-19)15-4-3-5-16(12-15)22(23,24)25;1-30-10-7-14(8-11-30)19-13-17(18-6-9-26-21(27-18)31-2)20(29-28-19)15-4-3-5-16(12-15)22(23,24)25/h3-6,9,12-14H,7-8,10-11H2,1-2H3;3-6,9,12-14H,7-8,10-11H2,1-2H3
InChIKeyFULGTYPTULIDBC-UHFFFAOYSA-N
XLogP8.98
TPSA143.74 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.03
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine?
The IUPAC name of 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine (CID 90922617) is 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine.
What is the SMILES notation for 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine?
The canonical SMILES for 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine is CN1CCC(c2cc(-c3ccnc(S(C)(=O)=O)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1.CSc1nccc(-c2cc(C3CCN(C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine?
The InChIKey is FULGTYPTULIDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S.C22H22F3N5S/c1-30-10-7-14(8-11-30)19-13-17(18-6-9-26-21(27-18)33(2,31)32)20(29-28-19)15-4-3-5-16(12-15)22(23,24)25;1-30-10-7-14(8-11-30)19-13-17(18-6-9-26-21(27-18)31-2)20(29-28-19)15-4-3-5-16(12-15)22(23,24)25/h3-6,9,12-14H,7-8,10-11H2,1-2H3;3-6,9,12-14H,7-8,10-11H2,1-2H3.
What are the key properties of 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine?
6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine has a molecular weight of 923.03 g/mol, XLogP of 8.98, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine is sourced from PubChem (CID 90922617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).