5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine

C27H26ClFN2O — CID 59835780

IUPAC5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
SMILESCC1CCN(CCOc2ccc(C#Cc3ncc(-c4ccc(Cl)cc4)cc3F)cc2)CC1
InChIInChI=1S/C27H26ClFN2O/c1-20-12-14-31(15-13-20)16-17-32-25-9-2-21(3-10-25)4-11-27-26(29)18-23(19-30-27)22-5-7-24(28)8-6-22/h2-3,5-10,18-20H,12-17H2,1H3
InChIKeyMABBTFRQYAXJAE-UHFFFAOYSA-N
MW448.97 g/mol
LogP6.05
Rot. Bonds5

About 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine

5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine (PubChem CID 59835780) has the molecular formula C27H26ClFN2O and a molecular weight of 448.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
PubChem CID59835780
Molecular FormulaC27H26ClFN2O
Molecular Weight448.97 g/mol
Exact Mass448.17
IUPAC Name5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
SMILESCC1CCN(CCOc2ccc(C#Cc3ncc(-c4ccc(Cl)cc4)cc3F)cc2)CC1
InChIInChI=1S/C27H26ClFN2O/c1-20-12-14-31(15-13-20)16-17-32-25-9-2-21(3-10-25)4-11-27-26(29)18-23(19-30-27)22-5-7-24(28)8-6-22/h2-3,5-10,18-20H,12-17H2,1H3
InChIKeyMABBTFRQYAXJAE-UHFFFAOYSA-N
XLogP6.05
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine (CID 59835780) is 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine is CC1CCN(CCOc2ccc(C#Cc3ncc(-c4ccc(Cl)cc4)cc3F)cc2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine?
The InChIKey is MABBTFRQYAXJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O/c1-20-12-14-31(15-13-20)16-17-32-25-9-2-21(3-10-25)4-11-27-26(29)18-23(19-30-27)22-5-7-24(28)8-6-22/h2-3,5-10,18-20H,12-17H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine?
5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine has a molecular weight of 448.97 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-fluoro-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine is sourced from PubChem (CID 59835780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).