2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile

C27H21FN4O2 — CID 118377240

IUPAC2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile
SMILESCc1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)cc2)n(C)n1
InChIInChI=1S/C27H21FN4O2/c1-17-13-23(31(2)30-17)19-11-9-18(10-12-19)15-32-16-21-6-4-8-24(25(21)27(32)33)34-26-20(14-29)5-3-7-22(26)28/h3-13H,15-16H2,1-2H3
InChIKeyZMKFFADNSQVEKU-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.35
Rot. Bonds5

About 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile

2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile (PubChem CID 118377240) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile
PubChem CID118377240
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile
SMILESCc1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)cc2)n(C)n1
InChIInChI=1S/C27H21FN4O2/c1-17-13-23(31(2)30-17)19-11-9-18(10-12-19)15-32-16-21-6-4-8-24(25(21)27(32)33)34-26-20(14-29)5-3-7-22(26)28/h3-13H,15-16H2,1-2H3
InChIKeyZMKFFADNSQVEKU-UHFFFAOYSA-N
XLogP5.35
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile with MolForge

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Related Compounds

3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride
CID 118377085
3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118376995
N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide
CID 130330053
3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 90166379
3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118377166
4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377222
7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166796
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
2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane
CID 90802356
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
CID 90166945
5-(2,6-difluorophenyl)-1,3-dimethylpyrazole
CID 66614304

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile?
The IUPAC name of 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile (CID 118377240) is 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile?
The canonical SMILES for 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile is Cc1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cccc5C#N)c4C3=O)cc2)n(C)n1.
What is the InChIKey of 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile?
The InChIKey is ZMKFFADNSQVEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-17-13-23(31(2)30-17)19-11-9-18(10-12-19)15-32-16-21-6-4-8-24(25(21)27(32)33)34-26-20(14-29)5-3-7-22(26)28/h3-13H,15-16H2,1-2H3.
What are the key properties of 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile?
2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile has a molecular weight of 452.49 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2,5-dimethylpyrazol-3-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]-3-fluorobenzonitrile is sourced from PubChem (CID 118377240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).