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

C25H17F2N5O2 — CID 118377016

IUPAC3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cc(C#N)cc5F)c4C3=O)nc2)cn1
InChIInChI=1S/C25H17F2N5O2/c1-31-12-18(11-30-31)16-5-6-19(29-10-16)14-32-13-17-3-2-4-22(23(17)25(32)33)34-24-20(26)7-15(9-28)8-21(24)27/h2-8,10-12H,13-14H2,1H3
InChIKeyIXAMYORLZZPKBT-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.58
Rot. Bonds5

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

3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (PubChem CID 118377016) has the molecular formula C25H17F2N5O2 and a molecular weight of 457.44 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
PubChem CID118377016
Molecular FormulaC25H17F2N5O2
Molecular Weight457.44 g/mol
Exact Mass457.14
IUPAC Name3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cc(C#N)cc5F)c4C3=O)nc2)cn1
InChIInChI=1S/C25H17F2N5O2/c1-31-12-18(11-30-31)16-5-6-19(29-10-16)14-32-13-17-3-2-4-22(23(17)25(32)33)34-24-20(26)7-15(9-28)8-21(24)27/h2-8,10-12H,13-14H2,1H3
InChIKeyIXAMYORLZZPKBT-UHFFFAOYSA-N
XLogP4.58
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (CID 118377016) is 3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is Cn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cc(C#N)cc5F)c4C3=O)nc2)cn1.
What is the InChIKey of 3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The InChIKey is IXAMYORLZZPKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5O2/c1-31-12-18(11-30-31)16-5-6-19(29-10-16)14-32-13-17-3-2-4-22(23(17)25(32)33)34-24-20(26)7-15(9-28)8-21(24)27/h2-8,10-12H,13-14H2,1H3.
What are the key properties of 3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile has a molecular weight of 457.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 118377016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).