methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate

C17H14ClFN2O2 — CID 18953715

IUPACmethyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate
SMILESCOC(=O)CN(C)c1cccc(C#Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C17H14ClFN2O2/c1-21(11-17(22)23-2)16-5-3-4-14(20-16)9-7-12-6-8-13(19)10-15(12)18/h3-6,8,10H,11H2,1-2H3
InChIKeyFQCZKRZKKJIIRE-UHFFFAOYSA-N
MW332.76 g/mol
LogP2.88
Rot. Bonds3

About methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate

methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate (PubChem CID 18953715) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate
PubChem CID18953715
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Namemethyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate
SMILESCOC(=O)CN(C)c1cccc(C#Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C17H14ClFN2O2/c1-21(11-17(22)23-2)16-5-3-4-14(20-16)9-7-12-6-8-13(19)10-15(12)18/h3-6,8,10H,11H2,1-2H3
InChIKeyFQCZKRZKKJIIRE-UHFFFAOYSA-N
XLogP2.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate (CID 18953715) is methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate is COC(=O)CN(C)c1cccc(C#Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate?
The InChIKey is FQCZKRZKKJIIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c1-21(11-17(22)23-2)16-5-3-4-14(20-16)9-7-12-6-8-13(19)10-15(12)18/h3-6,8,10H,11H2,1-2H3.
What are the key properties of methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate?
methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate has a molecular weight of 332.76 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[2-(2-chloro-4-fluorophenyl)ethynyl]-2-pyridinyl]-methylamino]acetate is sourced from PubChem (CID 18953715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).