3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile

C26H18F2N4O2 — CID 90167383

IUPAC3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cc(F)cc5C#N)c4C3=O)cc2)cn1
InChIInChI=1S/C26H18F2N4O2/c1-31-14-20(12-30-31)17-7-5-16(6-8-17)13-32-15-18-3-2-4-23(24(18)26(32)33)34-25-19(11-29)9-21(27)10-22(25)28/h2-10,12,14H,13,15H2,1H3
InChIKeyWMDRPEYJFSMBFS-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.19
Rot. Bonds5

About 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile

3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (PubChem CID 90167383) has the molecular formula C26H18F2N4O2 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
PubChem CID90167383
Molecular FormulaC26H18F2N4O2
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Name3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cc(F)cc5C#N)c4C3=O)cc2)cn1
InChIInChI=1S/C26H18F2N4O2/c1-31-14-20(12-30-31)17-7-5-16(6-8-17)13-32-15-18-3-2-4-23(24(18)26(32)33)34-25-19(11-29)9-21(27)10-22(25)28/h2-10,12,14H,13,15H2,1H3
InChIKeyWMDRPEYJFSMBFS-UHFFFAOYSA-N
XLogP5.19
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The IUPAC name of 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (CID 90167383) is 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The canonical SMILES for 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is Cn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cc(F)cc5C#N)c4C3=O)cc2)cn1.
What is the InChIKey of 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The InChIKey is WMDRPEYJFSMBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O2/c1-31-14-20(12-30-31)17-7-5-16(6-8-17)13-32-15-18-3-2-4-23(24(18)26(32)33)34-25-19(11-29)9-21(27)10-22(25)28/h2-10,12,14H,13,15H2,1H3.
What are the key properties of 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile has a molecular weight of 456.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 90167383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).