3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride

C25H18ClFN4O2 — CID 118377085

IUPAC3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(F)c1Oc1cccc2c1C(=O)N(Cc1ccc(-c3ccn[nH]3)cc1)C2
InChIInChI=1S/C25H17FN4O2.ClH/c26-20-5-1-3-18(13-27)24(20)32-22-6-2-4-19-15-30(25(31)23(19)22)14-16-7-9-17(10-8-16)21-11-12-28-29-21;/h1-12H,14-15H2,(H,28,29);1H
InChIKeyFHTRFLIVKVSKAM-UHFFFAOYSA-N
MW460.90 g/mol
LogP5.46
Rot. Bonds5

About 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride

3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride (PubChem CID 118377085) has the molecular formula C25H18ClFN4O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride
PubChem CID118377085
Molecular FormulaC25H18ClFN4O2
Molecular Weight460.90 g/mol
Exact Mass460.11
IUPAC Name3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(F)c1Oc1cccc2c1C(=O)N(Cc1ccc(-c3ccn[nH]3)cc1)C2
InChIInChI=1S/C25H17FN4O2.ClH/c26-20-5-1-3-18(13-27)24(20)32-22-6-2-4-19-15-30(25(31)23(19)22)14-16-7-9-17(10-8-16)21-11-12-28-29-21;/h1-12H,14-15H2,(H,28,29);1H
InChIKeyFHTRFLIVKVSKAM-UHFFFAOYSA-N
XLogP5.46
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.90
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride?
The IUPAC name of 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride (CID 118377085) is 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride.
What is the SMILES notation for 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride?
The canonical SMILES for 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride is Cl.N#Cc1cccc(F)c1Oc1cccc2c1C(=O)N(Cc1ccc(-c3ccn[nH]3)cc1)C2.
What is the InChIKey of 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride?
The InChIKey is FHTRFLIVKVSKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O2.ClH/c26-20-5-1-3-18(13-27)24(20)32-22-6-2-4-19-15-30(25(31)23(19)22)14-16-7-9-17(10-8-16)21-11-12-28-29-21;/h1-12H,14-15H2,(H,28,29);1H.
What are the key properties of 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride?
3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride has a molecular weight of 460.90 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride is sourced from PubChem (CID 118377085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).