ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate

C20H24FN3O3 — CID 90311066

IUPACethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F
InChIInChI=1S/C20H24FN3O3/c1-2-26-18(25)7-4-10-27-20-14(13-5-3-6-13)8-9-15(19(20)21)16-11-24-17(22)12-23-16/h8-9,11-13H,2-7,10H2,1H3,(H2,22,24)
InChIKeyATJXVXOWYAUZQY-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.85
Rot. Bonds8

About ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate

ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate (PubChem CID 90311066) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate
PubChem CID90311066
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Nameethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F
InChIInChI=1S/C20H24FN3O3/c1-2-26-18(25)7-4-10-27-20-14(13-5-3-6-13)8-9-15(19(20)21)16-11-24-17(22)12-23-16/h8-9,11-13H,2-7,10H2,1H3,(H2,22,24)
InChIKeyATJXVXOWYAUZQY-UHFFFAOYSA-N
XLogP3.85
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate?
The IUPAC name of ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate (CID 90311066) is ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate is CCOC(=O)CCCOc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F.
What is the InChIKey of ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate?
The InChIKey is ATJXVXOWYAUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-2-26-18(25)7-4-10-27-20-14(13-5-3-6-13)8-9-15(19(20)21)16-11-24-17(22)12-23-16/h8-9,11-13H,2-7,10H2,1H3,(H2,22,24).
What are the key properties of ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate?
ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate has a molecular weight of 373.43 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate is sourced from PubChem (CID 90311066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).