5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine

C20H18F4N4S — CID 71227421

IUPAC5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine
SMILESCNc1ccc(Cn2nc(/C(F)=C/c3ccc(SC(F)(F)F)cc3)cc2C)cn1
InChIInChI=1S/C20H18F4N4S/c1-13-9-18(27-28(13)12-15-5-8-19(25-2)26-11-15)17(21)10-14-3-6-16(7-4-14)29-20(22,23)24/h3-11H,12H2,1-2H3,(H,25,26)/b17-10-
InChIKeyDWFCIKUABANNMR-YVLHZVERSA-N
MW422.45 g/mol
LogP5.76
Rot. Bonds6

About 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine

5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine (PubChem CID 71227421) has the molecular formula C20H18F4N4S and a molecular weight of 422.45 g/mol. Its IUPAC name is 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine
PubChem CID71227421
Molecular FormulaC20H18F4N4S
Molecular Weight422.45 g/mol
Exact Mass422.12
IUPAC Name5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine
SMILESCNc1ccc(Cn2nc(/C(F)=C/c3ccc(SC(F)(F)F)cc3)cc2C)cn1
InChIInChI=1S/C20H18F4N4S/c1-13-9-18(27-28(13)12-15-5-8-19(25-2)26-11-15)17(21)10-14-3-6-16(7-4-14)29-20(22,23)24/h3-11H,12H2,1-2H3,(H,25,26)/b17-10-
InChIKeyDWFCIKUABANNMR-YVLHZVERSA-N
XLogP5.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine (CID 71227421) is 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine is CNc1ccc(Cn2nc(/C(F)=C/c3ccc(SC(F)(F)F)cc3)cc2C)cn1.
What is the InChIKey of 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine?
The InChIKey is DWFCIKUABANNMR-YVLHZVERSA-N. The full InChI is InChI=1S/C20H18F4N4S/c1-13-9-18(27-28(13)12-15-5-8-19(25-2)26-11-15)17(21)10-14-3-6-16(7-4-14)29-20(22,23)24/h3-11H,12H2,1-2H3,(H,25,26)/b17-10-.
What are the key properties of 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine?
5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine has a molecular weight of 422.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 71227421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).