5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine

C23H24F4N4 — CID 78043743

IUPAC5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine
SMILESCNc1ccc(Cn2nc(C(F)=Cc3ccc(C(C)(C)C(F)(F)F)cc3)cc2C)cn1
InChIInChI=1S/C23H24F4N4/c1-15-11-20(30-31(15)14-17-7-10-21(28-4)29-13-17)19(24)12-16-5-8-18(9-6-16)22(2,3)23(25,26)27/h5-13H,14H2,1-4H3,(H,28,29)
InChIKeyWTCNIUXKZMIAEY-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.98
Rot. Bonds6

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

5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine (PubChem CID 78043743) has the molecular formula C23H24F4N4 and a molecular weight of 432.47 g/mol. Its IUPAC name is 5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine
PubChem CID78043743
Molecular FormulaC23H24F4N4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine
SMILESCNc1ccc(Cn2nc(C(F)=Cc3ccc(C(C)(C)C(F)(F)F)cc3)cc2C)cn1
InChIInChI=1S/C23H24F4N4/c1-15-11-20(30-31(15)14-17-7-10-21(28-4)29-13-17)19(24)12-16-5-8-18(9-6-16)22(2,3)23(25,26)27/h5-13H,14H2,1-4H3,(H,28,29)
InChIKeyWTCNIUXKZMIAEY-UHFFFAOYSA-N
XLogP5.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine (CID 78043743) is 5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine is CNc1ccc(Cn2nc(C(F)=Cc3ccc(C(C)(C)C(F)(F)F)cc3)cc2C)cn1.
What is the InChIKey of 5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine?
The InChIKey is WTCNIUXKZMIAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4/c1-15-11-20(30-31(15)14-17-7-10-21(28-4)29-13-17)19(24)12-16-5-8-18(9-6-16)22(2,3)23(25,26)27/h5-13H,14H2,1-4H3,(H,28,29).
What are the key properties of 5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine?
5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine has a molecular weight of 432.47 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 78043743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).