2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid

C23H23F2N3O3 — CID 18452641

IUPAC2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid
SMILESCN(CCCCOCC(=O)O)c1cnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H23F2N3O3/c1-28(12-2-3-13-31-15-21(29)30)20-14-26-22(16-4-8-18(24)9-5-16)23(27-20)17-6-10-19(25)11-7-17/h4-11,14H,2-3,12-13,15H2,1H3,(H,29,30)
InChIKeyYAQQMTAUXVHALK-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.41
Rot. Bonds10

About 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid

2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid (PubChem CID 18452641) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid
PubChem CID18452641
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid
SMILESCN(CCCCOCC(=O)O)c1cnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H23F2N3O3/c1-28(12-2-3-13-31-15-21(29)30)20-14-26-22(16-4-8-18(24)9-5-16)23(27-20)17-6-10-19(25)11-7-17/h4-11,14H,2-3,12-13,15H2,1H3,(H,29,30)
InChIKeyYAQQMTAUXVHALK-UHFFFAOYSA-N
XLogP4.41
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid?
The IUPAC name of 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid (CID 18452641) is 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid?
The canonical SMILES for 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid is CN(CCCCOCC(=O)O)c1cnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid?
The InChIKey is YAQQMTAUXVHALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-28(12-2-3-13-31-15-21(29)30)20-14-26-22(16-4-8-18(24)9-5-16)23(27-20)17-6-10-19(25)11-7-17/h4-11,14H,2-3,12-13,15H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid?
2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid has a molecular weight of 427.45 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetic acid is sourced from PubChem (CID 18452641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).