3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine

C18H17FN2O — CID 71569957

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine
SMILESCc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIInChI=1S/C18H17FN2O/c1-13-6-14(8-16(19)7-13)2-3-15-9-18(11-20-10-15)22-12-17-4-5-21-17/h6-11,17,21H,4-5,12H2,1H3/t17-/m0/s1
InChIKeyNICPAYDHPZEEMW-KRWDZBQOSA-N
MW296.35 g/mol
LogP2.67
Rot. Bonds3

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine

3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine (PubChem CID 71569957) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine
PubChem CID71569957
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine
SMILESCc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIInChI=1S/C18H17FN2O/c1-13-6-14(8-16(19)7-13)2-3-15-9-18(11-20-10-15)22-12-17-4-5-21-17/h6-11,17,21H,4-5,12H2,1H3/t17-/m0/s1
InChIKeyNICPAYDHPZEEMW-KRWDZBQOSA-N
XLogP2.67
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine (CID 71569957) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine is Cc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine?
The InChIKey is NICPAYDHPZEEMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-13-6-14(8-16(19)7-13)2-3-15-9-18(11-20-10-15)22-12-17-4-5-21-17/h6-11,17,21H,4-5,12H2,1H3/t17-/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine has a molecular weight of 296.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-fluoro-5-methylphenyl)ethynyl]pyridine is sourced from PubChem (CID 71569957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).