5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine

C16H15ClFN3O — CID 10018874

IUPAC5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine
SMILESFc1cc(/C=C/c2cc(OC[C@@H]3CCN3)cnc2Cl)ccn1
InChIInChI=1S/C16H15ClFN3O/c17-16-12(2-1-11-3-5-20-15(18)7-11)8-14(9-21-16)22-10-13-4-6-19-13/h1-3,5,7-9,13,19H,4,6,10H2/b2-1+/t13-/m0/s1
InChIKeyWWOPIGMKNLJMTR-AORQRIRUSA-N
MW319.77 g/mol
LogP3.18
Rot. Bonds5

About 5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine

5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine (PubChem CID 10018874) has the molecular formula C16H15ClFN3O and a molecular weight of 319.77 g/mol. Its IUPAC name is 5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine.

Molecular Properties

Compound Name5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine
PubChem CID10018874
Molecular FormulaC16H15ClFN3O
Molecular Weight319.77 g/mol
Exact Mass319.09
IUPAC Name5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine
SMILESFc1cc(/C=C/c2cc(OC[C@@H]3CCN3)cnc2Cl)ccn1
InChIInChI=1S/C16H15ClFN3O/c17-16-12(2-1-11-3-5-20-15(18)7-11)8-14(9-21-16)22-10-13-4-6-19-13/h1-3,5,7-9,13,19H,4,6,10H2/b2-1+/t13-/m0/s1
InChIKeyWWOPIGMKNLJMTR-AORQRIRUSA-N
XLogP3.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine?
The IUPAC name of 5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine (CID 10018874) is 5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine.
What is the SMILES notation for 5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine?
The canonical SMILES for 5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine is Fc1cc(/C=C/c2cc(OC[C@@H]3CCN3)cnc2Cl)ccn1.
What is the InChIKey of 5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine?
The InChIKey is WWOPIGMKNLJMTR-AORQRIRUSA-N. The full InChI is InChI=1S/C16H15ClFN3O/c17-16-12(2-1-11-3-5-20-15(18)7-11)8-14(9-21-16)22-10-13-4-6-19-13/h1-3,5,7-9,13,19H,4,6,10H2/b2-1+/t13-/m0/s1.
What are the key properties of 5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine?
5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine has a molecular weight of 319.77 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]pyridine is sourced from PubChem (CID 10018874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).