2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid

C20H17ClFN3O3 — CID 11014901

IUPAC2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2ccc(F)cc2)c(Cl)nc(NCCc2ccccc2)c1=O
InChIInChI=1S/C20H17ClFN3O3/c21-18-17(14-6-8-15(22)9-7-14)25(12-16(26)27)20(28)19(24-18)23-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,23,24)(H,26,27)
InChIKeyFEDYDOPZRHMPIS-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.44
Rot. Bonds7

About 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid

2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid (PubChem CID 11014901) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid
PubChem CID11014901
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2ccc(F)cc2)c(Cl)nc(NCCc2ccccc2)c1=O
InChIInChI=1S/C20H17ClFN3O3/c21-18-17(14-6-8-15(22)9-7-14)25(12-16(26)27)20(28)19(24-18)23-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,23,24)(H,26,27)
InChIKeyFEDYDOPZRHMPIS-UHFFFAOYSA-N
XLogP3.44
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid (CID 11014901) is 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid is O=C(O)Cn1c(-c2ccc(F)cc2)c(Cl)nc(NCCc2ccccc2)c1=O.
What is the InChIKey of 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
The InChIKey is FEDYDOPZRHMPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c21-18-17(14-6-8-15(22)9-7-14)25(12-16(26)27)20(28)19(24-18)23-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,23,24)(H,26,27).
What are the key properties of 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid has a molecular weight of 401.83 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid is sourced from PubChem (CID 11014901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).