5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile

C18H11ClFN3O — CID 122539755

IUPAC5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(F)cc2)c(OCc2ccc(Cl)nc2)cn1
InChIInChI=1S/C18H11ClFN3O/c19-18-6-1-12(9-23-18)11-24-17-10-22-15(8-21)7-16(17)13-2-4-14(20)5-3-13/h1-7,9-10H,11H2
InChIKeyGBRCASAILVYVTO-UHFFFAOYSA-N
MW339.76 g/mol
LogP4.39
Rot. Bonds4

About 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile

5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile (PubChem CID 122539755) has the molecular formula C18H11ClFN3O and a molecular weight of 339.76 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile
PubChem CID122539755
Molecular FormulaC18H11ClFN3O
Molecular Weight339.76 g/mol
Exact Mass339.06
IUPAC Name5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(F)cc2)c(OCc2ccc(Cl)nc2)cn1
InChIInChI=1S/C18H11ClFN3O/c19-18-6-1-12(9-23-18)11-24-17-10-22-15(8-21)7-16(17)13-2-4-14(20)5-3-13/h1-7,9-10H,11H2
InChIKeyGBRCASAILVYVTO-UHFFFAOYSA-N
XLogP4.39
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile (CID 122539755) is 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile is N#Cc1cc(-c2ccc(F)cc2)c(OCc2ccc(Cl)nc2)cn1.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile?
The InChIKey is GBRCASAILVYVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O/c19-18-6-1-12(9-23-18)11-24-17-10-22-15(8-21)7-16(17)13-2-4-14(20)5-3-13/h1-7,9-10H,11H2.
What are the key properties of 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile?
5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile has a molecular weight of 339.76 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methoxy]-4-(4-fluorophenyl)pyridine-2-carbonitrile is sourced from PubChem (CID 122539755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).