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

C25H19F4N5O2S — CID 67774888

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCn1cc(Cc2cn(C)c(SCc3ccc(Oc4ccc(F)c(C(F)(F)F)c4)c(C#N)c3)nc2=O)cn1
InChIInChI=1S/C25H19F4N5O2S/c1-33-13-18(8-16-11-31-34(2)12-16)23(35)32-24(33)37-14-15-3-6-22(17(7-15)10-30)36-19-4-5-21(26)20(9-19)25(27,28)29/h3-7,9,11-13H,8,14H2,1-2H3
InChIKeyOOQITHGKOZALGT-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.22
Rot. Bonds7

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

2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 67774888) has the molecular formula C25H19F4N5O2S and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID67774888
Molecular FormulaC25H19F4N5O2S
Molecular Weight529.52 g/mol
Exact Mass529.12
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCn1cc(Cc2cn(C)c(SCc3ccc(Oc4ccc(F)c(C(F)(F)F)c4)c(C#N)c3)nc2=O)cn1
InChIInChI=1S/C25H19F4N5O2S/c1-33-13-18(8-16-11-31-34(2)12-16)23(35)32-24(33)37-14-15-3-6-22(17(7-15)10-30)36-19-4-5-21(26)20(9-19)25(27,28)29/h3-7,9,11-13H,8,14H2,1-2H3
InChIKeyOOQITHGKOZALGT-UHFFFAOYSA-N
XLogP5.22
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67775955
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 118481042
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 67775917
2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 67952634
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile
CID 67774980
2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 67952631
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
CID 121448361
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 166366757
4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid
CID 23395747
N-(2-aminoethyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395766
2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 90247137
1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 70135033

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 67774888) is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile is Cn1cc(Cc2cn(C)c(SCc3ccc(Oc4ccc(F)c(C(F)(F)F)c4)c(C#N)c3)nc2=O)cn1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is OOQITHGKOZALGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O2S/c1-33-13-18(8-16-11-31-34(2)12-16)23(35)32-24(33)37-14-15-3-6-22(17(7-15)10-30)36-19-4-5-21(26)20(9-19)25(27,28)29/h3-7,9,11-13H,8,14H2,1-2H3.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 529.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 67774888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).