3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine

C17H20FN3O — CID 56718895

IUPAC3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(Oc2cccc(CN3CCCC3)c2F)n1
InChIInChI=1S/C17H20FN3O/c1-12-10-19-13(2)17(20-12)22-15-7-5-6-14(16(15)18)11-21-8-3-4-9-21/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyOVQJILHFZGKQJL-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.62
Rot. Bonds4

About 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine

3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine (PubChem CID 56718895) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine.

Molecular Properties

Compound Name3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
PubChem CID56718895
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(Oc2cccc(CN3CCCC3)c2F)n1
InChIInChI=1S/C17H20FN3O/c1-12-10-19-13(2)17(20-12)22-15-7-5-6-14(16(15)18)11-21-8-3-4-9-21/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyOVQJILHFZGKQJL-UHFFFAOYSA-N
XLogP3.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
The IUPAC name of 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine (CID 56718895) is 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine.
What is the SMILES notation for 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
The canonical SMILES for 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine is Cc1cnc(C)c(Oc2cccc(CN3CCCC3)c2F)n1.
What is the InChIKey of 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
The InChIKey is OVQJILHFZGKQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-12-10-19-13(2)17(20-12)22-15-7-5-6-14(16(15)18)11-21-8-3-4-9-21/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine?
3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine has a molecular weight of 301.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine is sourced from PubChem (CID 56718895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).