3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile

C26H19FN4O2 — CID 70936377

IUPAC3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(OC3CN(C(=O)c4ccc(CF)nc4)C3)c3cnccc3c2)c1
InChIInChI=1S/C26H19FN4O2/c27-11-22-5-4-20(13-30-22)26(32)31-15-23(16-31)33-25-10-21(9-19-6-7-29-14-24(19)25)18-3-1-2-17(8-18)12-28/h1-10,13-14,23H,11,15-16H2
InChIKeyBIQXMUGURYTWKX-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.54
Rot. Bonds5

About 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile

3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 70936377) has the molecular formula C26H19FN4O2 and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
PubChem CID70936377
Molecular FormulaC26H19FN4O2
Molecular Weight438.46 g/mol
Exact Mass438.15
IUPAC Name3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(OC3CN(C(=O)c4ccc(CF)nc4)C3)c3cnccc3c2)c1
InChIInChI=1S/C26H19FN4O2/c27-11-22-5-4-20(13-30-22)26(32)31-15-23(16-31)33-25-10-21(9-19-6-7-29-14-24(19)25)18-3-1-2-17(8-18)12-28/h1-10,13-14,23H,11,15-16H2
InChIKeyBIQXMUGURYTWKX-UHFFFAOYSA-N
XLogP4.54
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (CID 70936377) is 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(OC3CN(C(=O)c4ccc(CF)nc4)C3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
The InChIKey is BIQXMUGURYTWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O2/c27-11-22-5-4-20(13-30-22)26(32)31-15-23(16-31)33-25-10-21(9-19-6-7-29-14-24(19)25)18-3-1-2-17(8-18)12-28/h1-10,13-14,23H,11,15-16H2.
What are the key properties of 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 438.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[1-[6-(fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 70936377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).