3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile

C27H18F2N4O2 — CID 90166379

IUPAC3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCc1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cc(C#N)cc5F)c4C3=O)cc2)cnn1
InChIInChI=1S/C27H18F2N4O2/c1-16-9-21(13-31-32-16)19-7-5-17(6-8-19)14-33-15-20-3-2-4-24(25(20)27(33)34)35-26-22(28)10-18(12-30)11-23(26)29/h2-11,13H,14-15H2,1H3
InChIKeyOEQVELVMTLRQRA-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.55
Rot. Bonds5

About 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile

3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (PubChem CID 90166379) has the molecular formula C27H18F2N4O2 and a molecular weight of 468.46 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
PubChem CID90166379
Molecular FormulaC27H18F2N4O2
Molecular Weight468.46 g/mol
Exact Mass468.14
IUPAC Name3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
SMILESCc1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cc(C#N)cc5F)c4C3=O)cc2)cnn1
InChIInChI=1S/C27H18F2N4O2/c1-16-9-21(13-31-32-16)19-7-5-17(6-8-19)14-33-15-20-3-2-4-24(25(20)27(33)34)35-26-22(28)10-18(12-30)11-23(26)29/h2-11,13H,14-15H2,1H3
InChIKeyOEQVELVMTLRQRA-UHFFFAOYSA-N
XLogP5.55
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile (CID 90166379) is 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is Cc1cc(-c2ccc(CN3Cc4cccc(Oc5c(F)cc(C#N)cc5F)c4C3=O)cc2)cnn1.
What is the InChIKey of 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
The InChIKey is OEQVELVMTLRQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O2/c1-16-9-21(13-31-32-16)19-7-5-17(6-8-19)14-33-15-20-3-2-4-24(25(20)27(33)34)35-26-22(28)10-18(12-30)11-23(26)29/h2-11,13H,14-15H2,1H3.
What are the key properties of 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile?
3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile has a molecular weight of 468.46 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 90166379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).