3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline

C19H20FN3O — CID 71569958

IUPAC3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline
SMILESCN(C)c1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIInChI=1S/C19H20FN3O/c1-23(2)18-8-14(7-16(20)10-18)3-4-15-9-19(12-21-11-15)24-13-17-5-6-22-17/h7-12,17,22H,5-6,13H2,1-2H3/t17-/m0/s1
InChIKeyRAILHHVYJQPGHG-KRWDZBQOSA-N
MW325.39 g/mol
LogP2.43
Rot. Bonds4

About 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline

3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline (PubChem CID 71569958) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline
PubChem CID71569958
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline
SMILESCN(C)c1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIInChI=1S/C19H20FN3O/c1-23(2)18-8-14(7-16(20)10-18)3-4-15-9-19(12-21-11-15)24-13-17-5-6-22-17/h7-12,17,22H,5-6,13H2,1-2H3/t17-/m0/s1
InChIKeyRAILHHVYJQPGHG-KRWDZBQOSA-N
XLogP2.43
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline?
The IUPAC name of 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline (CID 71569958) is 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline.
What is the SMILES notation for 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline?
The canonical SMILES for 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline is CN(C)c1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1.
What is the InChIKey of 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline?
The InChIKey is RAILHHVYJQPGHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20FN3O/c1-23(2)18-8-14(7-16(20)10-18)3-4-15-9-19(12-21-11-15)24-13-17-5-6-22-17/h7-12,17,22H,5-6,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline?
3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline has a molecular weight of 325.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]ethynyl]-5-fluoro-N,N-dimethylaniline is sourced from PubChem (CID 71569958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).