3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid

C13H12FN3O2 — CID 55107507

IUPAC3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
SMILESCC(Nc1nccnc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c1-8(9-2-4-10(14)5-3-9)17-12-11(13(18)19)15-6-7-16-12/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyITHYWFGTVXNQGU-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.49
Rot. Bonds4

About 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid

3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid (PubChem CID 55107507) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
PubChem CID55107507
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
SMILESCC(Nc1nccnc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c1-8(9-2-4-10(14)5-3-9)17-12-11(13(18)19)15-6-7-16-12/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyITHYWFGTVXNQGU-UHFFFAOYSA-N
XLogP2.49
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid (CID 55107507) is 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid is CC(Nc1nccnc1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid?
The InChIKey is ITHYWFGTVXNQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-8(9-2-4-10(14)5-3-9)17-12-11(13(18)19)15-6-7-16-12/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid?
3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 55107507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).