3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid

C12H9F2N3O2 — CID 55108025

IUPAC3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCc1ccc(F)cc1F
InChIInChI=1S/C12H9F2N3O2/c13-8-2-1-7(9(14)5-8)6-17-11-10(12(18)19)15-3-4-16-11/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyNAHWGOCGLHPKIS-UHFFFAOYSA-N
MW265.22 g/mol
LogP2.07
Rot. Bonds4

About 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid

3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 55108025) has the molecular formula C12H9F2N3O2 and a molecular weight of 265.22 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid
PubChem CID55108025
Molecular FormulaC12H9F2N3O2
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCc1ccc(F)cc1F
InChIInChI=1S/C12H9F2N3O2/c13-8-2-1-7(9(14)5-8)6-17-11-10(12(18)19)15-3-4-16-11/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyNAHWGOCGLHPKIS-UHFFFAOYSA-N
XLogP2.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid (CID 55108025) is 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NCc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid?
The InChIKey is NAHWGOCGLHPKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O2/c13-8-2-1-7(9(14)5-8)6-17-11-10(12(18)19)15-3-4-16-11/h1-5H,6H2,(H,16,17)(H,18,19).
What are the key properties of 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid?
3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid has a molecular weight of 265.22 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 55108025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).