5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile

C21H24FN3O2 — CID 122539612

IUPAC5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile
SMILESCC1(C)CN(CCCOc2cnc(C#N)cc2-c2ccc(F)cc2)CCO1
InChIInChI=1S/C21H24FN3O2/c1-21(2)15-25(9-11-27-21)8-3-10-26-20-14-24-18(13-23)12-19(20)16-4-6-17(22)7-5-16/h4-7,12,14H,3,8-11,15H2,1-2H3
InChIKeyVZQJZTFEYJKCHN-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.64
Rot. Bonds6

About 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile

5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile (PubChem CID 122539612) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile
PubChem CID122539612
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile
SMILESCC1(C)CN(CCCOc2cnc(C#N)cc2-c2ccc(F)cc2)CCO1
InChIInChI=1S/C21H24FN3O2/c1-21(2)15-25(9-11-27-21)8-3-10-26-20-14-24-18(13-23)12-19(20)16-4-6-17(22)7-5-16/h4-7,12,14H,3,8-11,15H2,1-2H3
InChIKeyVZQJZTFEYJKCHN-UHFFFAOYSA-N
XLogP3.64
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile (CID 122539612) is 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile is CC1(C)CN(CCCOc2cnc(C#N)cc2-c2ccc(F)cc2)CCO1.
What is the InChIKey of 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile?
The InChIKey is VZQJZTFEYJKCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-21(2)15-25(9-11-27-21)8-3-10-26-20-14-24-18(13-23)12-19(20)16-4-6-17(22)7-5-16/h4-7,12,14H,3,8-11,15H2,1-2H3.
What are the key properties of 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile?
5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile has a molecular weight of 369.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-dimethylmorpholin-4-yl)propoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile is sourced from PubChem (CID 122539612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).