3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile

C24H17FN4O3 — CID 118377166

IUPAC3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)o2)cn1
InChIInChI=1S/C24H17FN4O3/c1-28-12-17(11-27-28)20-9-8-18(31-20)14-29-13-16-5-3-7-21(22(16)24(29)30)32-23-15(10-26)4-2-6-19(23)25/h2-9,11-12H,13-14H2,1H3
InChIKeyGDMUOMSWEVZBEB-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.64
Rot. Bonds5

About 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile

3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (PubChem CID 118377166) has the molecular formula C24H17FN4O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
PubChem CID118377166
Molecular FormulaC24H17FN4O3
Molecular Weight428.42 g/mol
Exact Mass428.13
IUPAC Name3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)o2)cn1
InChIInChI=1S/C24H17FN4O3/c1-28-12-17(11-27-28)20-9-8-18(31-20)14-29-13-16-5-3-7-21(22(16)24(29)30)32-23-15(10-26)4-2-6-19(23)25/h2-9,11-12H,13-14H2,1H3
InChIKeyGDMUOMSWEVZBEB-UHFFFAOYSA-N
XLogP4.64
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The IUPAC name of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (CID 118377166) is 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is Cn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)o2)cn1.
What is the InChIKey of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The InChIKey is GDMUOMSWEVZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3/c1-28-12-17(11-27-28)20-9-8-18(31-20)14-29-13-16-5-3-7-21(22(16)24(29)30)32-23-15(10-26)4-2-6-19(23)25/h2-9,11-12H,13-14H2,1H3.
What are the key properties of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile has a molecular weight of 428.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 118377166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).