5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile

C26H22F3N5O2S — CID 67775955

IUPAC5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESCn1cc(Cc2cn(C)c(SCCc3ccc(Oc4cccc(C(F)(F)F)c4)c(C#N)c3)nc2=O)cn1
InChIInChI=1S/C26H22F3N5O2S/c1-33-16-20(11-18-14-31-34(2)15-18)24(35)32-25(33)37-9-8-17-6-7-23(19(10-17)13-30)36-22-5-3-4-21(12-22)26(27,28)29/h3-7,10,12,14-16H,8-9,11H2,1-2H3
InChIKeyXSJDLBMHKKSAFD-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.12
Rot. Bonds8

About 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile

5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 67775955) has the molecular formula C26H22F3N5O2S and a molecular weight of 525.56 g/mol. Its IUPAC name is 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID67775955
Molecular FormulaC26H22F3N5O2S
Molecular Weight525.56 g/mol
Exact Mass525.14
IUPAC Name5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESCn1cc(Cc2cn(C)c(SCCc3ccc(Oc4cccc(C(F)(F)F)c4)c(C#N)c3)nc2=O)cn1
InChIInChI=1S/C26H22F3N5O2S/c1-33-16-20(11-18-14-31-34(2)15-18)24(35)32-25(33)37-9-8-17-6-7-23(19(10-17)13-30)36-22-5-3-4-21(12-22)26(27,28)29/h3-7,10,12,14-16H,8-9,11H2,1-2H3
InChIKeyXSJDLBMHKKSAFD-UHFFFAOYSA-N
XLogP5.12
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile (CID 67775955) is 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile is Cn1cc(Cc2cn(C)c(SCCc3ccc(Oc4cccc(C(F)(F)F)c4)c(C#N)c3)nc2=O)cn1.
What is the InChIKey of 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is XSJDLBMHKKSAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2S/c1-33-16-20(11-18-14-31-34(2)15-18)24(35)32-25(33)37-9-8-17-6-7-23(19(10-17)13-30)36-22-5-3-4-21(12-22)26(27,28)29/h3-7,10,12,14-16H,8-9,11H2,1-2H3.
What are the key properties of 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 525.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 67775955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).