2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid

C20H23FN4O3 — CID 90310791

IUPAC2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC3CCCN3C(=O)O)c2F)cn1
InChIInChI=1S/C20H23FN4O3/c21-18-15(16-9-24-17(22)10-23-16)7-6-14(12-3-1-4-12)19(18)28-11-13-5-2-8-25(13)20(26)27/h6-7,9-10,12-13H,1-5,8,11H2,(H2,22,24)(H,26,27)
InChIKeyLLKJKSFIJPNLNP-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.65
Rot. Bonds5

About 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid

2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 90310791) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid
PubChem CID90310791
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC3CCCN3C(=O)O)c2F)cn1
InChIInChI=1S/C20H23FN4O3/c21-18-15(16-9-24-17(22)10-23-16)7-6-14(12-3-1-4-12)19(18)28-11-13-5-2-8-25(13)20(26)27/h6-7,9-10,12-13H,1-5,8,11H2,(H2,22,24)(H,26,27)
InChIKeyLLKJKSFIJPNLNP-UHFFFAOYSA-N
XLogP3.65
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid (CID 90310791) is 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid is Nc1cnc(-c2ccc(C3CCC3)c(OCC3CCCN3C(=O)O)c2F)cn1.
What is the InChIKey of 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is LLKJKSFIJPNLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c21-18-15(16-9-24-17(22)10-23-16)7-6-14(12-3-1-4-12)19(18)28-11-13-5-2-8-25(13)20(26)27/h6-7,9-10,12-13H,1-5,8,11H2,(H2,22,24)(H,26,27).
What are the key properties of 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid?
2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90310791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).