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

C23H29FN4O3 — CID 90310757

IUPAC3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)CN1C(=O)O
InChIInChI=1S/C23H29FN4O3/c1-23(2,3)21-14(11-28(21)22(29)30)12-31-20-15(13-5-4-6-13)7-8-16(19(20)24)17-9-27-18(25)10-26-17/h7-10,13-14,21H,4-6,11-12H2,1-3H3,(H2,25,27)(H,29,30)
InChIKeyZGDQCAWRELXKQU-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.54
Rot. Bonds5

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

3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid (PubChem CID 90310757) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid
PubChem CID90310757
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)CN1C(=O)O
InChIInChI=1S/C23H29FN4O3/c1-23(2,3)21-14(11-28(21)22(29)30)12-31-20-15(13-5-4-6-13)7-8-16(19(20)24)17-9-27-18(25)10-26-17/h7-10,13-14,21H,4-6,11-12H2,1-3H3,(H2,25,27)(H,29,30)
InChIKeyZGDQCAWRELXKQU-UHFFFAOYSA-N
XLogP4.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid?
The IUPAC name of 3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid (CID 90310757) is 3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid?
The canonical SMILES for 3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid is CC(C)(C)C1C(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)CN1C(=O)O.
What is the InChIKey of 3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid?
The InChIKey is ZGDQCAWRELXKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-23(2,3)21-14(11-28(21)22(29)30)12-31-20-15(13-5-4-6-13)7-8-16(19(20)24)17-9-27-18(25)10-26-17/h7-10,13-14,21H,4-6,11-12H2,1-3H3,(H2,25,27)(H,29,30).
What are the key properties of 3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid?
3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]-2-tert-butylazetidine-1-carboxylic acid is sourced from PubChem (CID 90310757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).