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

C27H25BrClFN2O — CID 11635083

IUPAC2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine
SMILESCC1CCN(CCOc2ccc(C#Cc3ncc(-c4ccc(Cl)cc4)cc3F)cc2Br)CC1
InChIInChI=1S/C27H25BrClFN2O/c1-19-10-12-32(13-11-19)14-15-33-27-9-3-20(16-24(27)28)2-8-26-25(30)17-22(18-31-26)21-4-6-23(29)7-5-21/h3-7,9,16-19H,10-15H2,1H3
InChIKeyNAMFVTMIDLCION-UHFFFAOYSA-N
MW527.87 g/mol
LogP6.81
Rot. Bonds5

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

2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine (PubChem CID 11635083) has the molecular formula C27H25BrClFN2O and a molecular weight of 527.87 g/mol. Its IUPAC name is 2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine.

Molecular Properties

Compound Name2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine
PubChem CID11635083
Molecular FormulaC27H25BrClFN2O
Molecular Weight527.87 g/mol
Exact Mass526.08
IUPAC Name2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine
SMILESCC1CCN(CCOc2ccc(C#Cc3ncc(-c4ccc(Cl)cc4)cc3F)cc2Br)CC1
InChIInChI=1S/C27H25BrClFN2O/c1-19-10-12-32(13-11-19)14-15-33-27-9-3-20(16-24(27)28)2-8-26-25(30)17-22(18-31-26)21-4-6-23(29)7-5-21/h3-7,9,16-19H,10-15H2,1H3
InChIKeyNAMFVTMIDLCION-UHFFFAOYSA-N
XLogP6.81
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.87
LogP ≤ 56.81
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 2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine?
The IUPAC name of 2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine (CID 11635083) is 2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine.
What is the SMILES notation for 2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine?
The canonical SMILES for 2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine is CC1CCN(CCOc2ccc(C#Cc3ncc(-c4ccc(Cl)cc4)cc3F)cc2Br)CC1.
What is the InChIKey of 2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine?
The InChIKey is NAMFVTMIDLCION-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClFN2O/c1-19-10-12-32(13-11-19)14-15-33-27-9-3-20(16-24(27)28)2-8-26-25(30)17-22(18-31-26)21-4-6-23(29)7-5-21/h3-7,9,16-19H,10-15H2,1H3.
What are the key properties of 2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine?
2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine has a molecular weight of 527.87 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-bromo-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-chlorophenyl)-3-fluoropyridine is sourced from PubChem (CID 11635083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).