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

C13H12FN3O2 — CID 62710777

IUPAC3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCCc1ccccc1F
InChIInChI=1S/C13H12FN3O2/c14-10-4-2-1-3-9(10)5-6-16-12-11(13(18)19)15-7-8-17-12/h1-4,7-8H,5-6H2,(H,16,17)(H,18,19)
InChIKeyNMWZZLLHANNELV-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.97
Rot. Bonds5

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

3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid (PubChem CID 62710777) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
PubChem CID62710777
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCCc1ccccc1F
InChIInChI=1S/C13H12FN3O2/c14-10-4-2-1-3-9(10)5-6-16-12-11(13(18)19)15-7-8-17-12/h1-4,7-8H,5-6H2,(H,16,17)(H,18,19)
InChIKeyNMWZZLLHANNELV-UHFFFAOYSA-N
XLogP1.97
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid (CID 62710777) is 3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NCCc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid?
The InChIKey is NMWZZLLHANNELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-10-4-2-1-3-9(10)5-6-16-12-11(13(18)19)15-7-8-17-12/h1-4,7-8H,5-6H2,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid?
3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 62710777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).