4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid

C23H22FN3O3 — CID 142794987

IUPAC4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid
SMILESNc1cnc(C2CC(c3ccc(OCCc4ccc(C(=O)O)cc4)c(F)c3)C2)cn1
InChIInChI=1S/C23H22FN3O3/c24-19-11-16(17-9-18(10-17)20-12-27-22(25)13-26-20)5-6-21(19)30-8-7-14-1-3-15(4-2-14)23(28)29/h1-6,11-13,17-18H,7-10H2,(H2,25,27)(H,28,29)
InChIKeyACJGCOKAXIGQGP-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.18
Rot. Bonds7

About 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid

4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid (PubChem CID 142794987) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid
PubChem CID142794987
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid
SMILESNc1cnc(C2CC(c3ccc(OCCc4ccc(C(=O)O)cc4)c(F)c3)C2)cn1
InChIInChI=1S/C23H22FN3O3/c24-19-11-16(17-9-18(10-17)20-12-27-22(25)13-26-20)5-6-21(19)30-8-7-14-1-3-15(4-2-14)23(28)29/h1-6,11-13,17-18H,7-10H2,(H2,25,27)(H,28,29)
InChIKeyACJGCOKAXIGQGP-UHFFFAOYSA-N
XLogP4.18
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid with MolForge

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Related Compounds

4-{[4''-(5-Aminopyrazin-2-yl)-3''-fluorobiphenyl-2-yl]oxy}benzoic acid
CID 90320154
2-{[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl}benzoic acid
CID 77844183
3-{[3-(5-Amino-3-cyanopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl}benzoic acid
CID 77844381
4-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]benzamide
CID 77844511
4-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]benzoic acid
CID 77844637
3-[[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid
CID 77844747
4-[[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid
CID 77844748
1-[4-[[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]phenyl]ethanone
CID 77844855
3-[[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzamide
CID 77844860
2-[[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzamide
CID 77844914
2-[4-[[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]phenyl]acetic acid
CID 77844918
4-((3-(6-Aminopyridin-3-yl)-6-cyclobutyl-2-fluorophenoxy)methyl)benzoic acid
CID 90310727

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid (CID 142794987) is 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid is Nc1cnc(C2CC(c3ccc(OCCc4ccc(C(=O)O)cc4)c(F)c3)C2)cn1.
What is the InChIKey of 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid?
The InChIKey is ACJGCOKAXIGQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-19-11-16(17-9-18(10-17)20-12-27-22(25)13-26-20)5-6-21(19)30-8-7-14-1-3-15(4-2-14)23(28)29/h1-6,11-13,17-18H,7-10H2,(H2,25,27)(H,28,29).
What are the key properties of 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid?
4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid has a molecular weight of 407.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]ethyl]benzoic acid is sourced from PubChem (CID 142794987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).