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

C25H18FN5O2 — CID 118377163

IUPAC3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)nc2)cn1
InChIInChI=1S/C25H18FN5O2/c1-30-13-19(12-29-30)17-8-9-20(28-11-17)15-31-14-18-5-3-7-22(23(18)25(31)32)33-24-16(10-27)4-2-6-21(24)26/h2-9,11-13H,14-15H2,1H3
InChIKeyIMTUXDYICKPHKN-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.44
Rot. Bonds5

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

3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (PubChem CID 118377163) has the molecular formula C25H18FN5O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
PubChem CID118377163
Molecular FormulaC25H18FN5O2
Molecular Weight439.45 g/mol
Exact Mass439.14
IUPAC Name3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)nc2)cn1
InChIInChI=1S/C25H18FN5O2/c1-30-13-19(12-29-30)17-8-9-20(28-11-17)15-31-14-18-5-3-7-22(23(18)25(31)32)33-24-16(10-27)4-2-6-21(24)26/h2-9,11-13H,14-15H2,1H3
InChIKeyIMTUXDYICKPHKN-UHFFFAOYSA-N
XLogP4.44
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.44
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)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The IUPAC name of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (CID 118377163) is 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is Cn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)nc2)cn1.
What is the InChIKey of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The InChIKey is IMTUXDYICKPHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O2/c1-30-13-19(12-29-30)17-8-9-20(28-11-17)15-31-14-18-5-3-7-22(23(18)25(31)32)33-24-16(10-27)4-2-6-21(24)26/h2-9,11-13H,14-15H2,1H3.
What are the key properties of 3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile has a molecular weight of 439.45 g/mol, XLogP of 4.44, 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)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 118377163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).