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

C23H22FN3O3 — CID 90310877

IUPAC4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCCc3ccc(C(=O)O)cc3)c2F)cn1
InChIInChI=1S/C23H22FN3O3/c24-21-18(19-12-27-20(25)13-26-19)9-8-17(15-2-1-3-15)22(21)30-11-10-14-4-6-16(7-5-14)23(28)29/h4-9,12-13,15H,1-3,10-11H2,(H2,25,27)(H,28,29)
InChIKeyNVEVAAMCFCPAPL-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.45
Rot. Bonds7

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

4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid (PubChem CID 90310877) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid
PubChem CID90310877
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCCc3ccc(C(=O)O)cc3)c2F)cn1
InChIInChI=1S/C23H22FN3O3/c24-21-18(19-12-27-20(25)13-26-19)9-8-17(15-2-1-3-15)22(21)30-11-10-14-4-6-16(7-5-14)23(28)29/h4-9,12-13,15H,1-3,10-11H2,(H2,25,27)(H,28,29)
InChIKeyNVEVAAMCFCPAPL-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid (CID 90310877) is 4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid is Nc1cnc(-c2ccc(C3CCC3)c(OCCc3ccc(C(=O)O)cc3)c2F)cn1.
What is the InChIKey of 4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid?
The InChIKey is NVEVAAMCFCPAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-21-18(19-12-27-20(25)13-26-19)9-8-17(15-2-1-3-15)22(21)30-11-10-14-4-6-16(7-5-14)23(28)29/h4-9,12-13,15H,1-3,10-11H2,(H2,25,27)(H,28,29).
What are the key properties of 4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid?
4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid has a molecular weight of 407.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]benzoic acid is sourced from PubChem (CID 90310877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).