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

C26H18F2N4O2 — CID 118376995

IUPAC3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)cc2F)cn1
InChIInChI=1S/C26H18F2N4O2/c1-31-14-19(12-30-31)20-9-8-16(10-22(20)28)13-32-15-18-5-3-7-23(24(18)26(32)33)34-25-17(11-29)4-2-6-21(25)27/h2-10,12,14H,13,15H2,1H3
InChIKeyJEMOFYZXKMPXEA-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.19
Rot. Bonds5

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

3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (PubChem CID 118376995) has the molecular formula C26H18F2N4O2 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
PubChem CID118376995
Molecular FormulaC26H18F2N4O2
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Name3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)cc2F)cn1
InChIInChI=1S/C26H18F2N4O2/c1-31-14-19(12-30-31)20-9-8-16(10-22(20)28)13-32-15-18-5-3-7-23(24(18)26(32)33)34-25-17(11-29)4-2-6-21(25)27/h2-10,12,14H,13,15H2,1H3
InChIKeyJEMOFYZXKMPXEA-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

Analyze 3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118377166
2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile
CID 118377240
3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride
CID 118377085
N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide
CID 130330053
7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166796
3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 90166379
7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377159
4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
CID 90166999
7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167325
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
CID 90166945
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one
CID 118377450
7-(1,1-difluoro-2-oxo-2-piperidin-1-ylethoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377371

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The IUPAC name of 3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (CID 118376995) is 3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is Cn1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)cc2F)cn1.
What is the InChIKey of 3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The InChIKey is JEMOFYZXKMPXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O2/c1-31-14-19(12-30-31)20-9-8-16(10-22(20)28)13-32-15-18-5-3-7-23(24(18)26(32)33)34-25-17(11-29)4-2-6-21(25)27/h2-10,12,14H,13,15H2,1H3.
What are the key properties of 3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
3-fluoro-2-[[2-[[3-fluoro-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-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 118376995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).