3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid

C13H8F3N3O3 — CID 90080428

IUPAC3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid
SMILESO=C(Cc1c(F)cc(F)cc1F)Nc1nccnc1C(=O)O
InChIInChI=1S/C13H8F3N3O3/c14-6-3-8(15)7(9(16)4-6)5-10(20)19-12-11(13(21)22)17-1-2-18-12/h1-4H,5H2,(H,21,22)(H,18,19,20)
InChIKeyRKBIZYSBPXFKQQ-UHFFFAOYSA-N
MW311.22 g/mol
LogP1.77
Rot. Bonds4

About 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid

3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid (PubChem CID 90080428) has the molecular formula C13H8F3N3O3 and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid
PubChem CID90080428
Molecular FormulaC13H8F3N3O3
Molecular Weight311.22 g/mol
Exact Mass311.05
IUPAC Name3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid
SMILESO=C(Cc1c(F)cc(F)cc1F)Nc1nccnc1C(=O)O
InChIInChI=1S/C13H8F3N3O3/c14-6-3-8(15)7(9(16)4-6)5-10(20)19-12-11(13(21)22)17-1-2-18-12/h1-4H,5H2,(H,21,22)(H,18,19,20)
InChIKeyRKBIZYSBPXFKQQ-UHFFFAOYSA-N
XLogP1.77
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid (CID 90080428) is 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid is O=C(Cc1c(F)cc(F)cc1F)Nc1nccnc1C(=O)O.
What is the InChIKey of 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is RKBIZYSBPXFKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3/c14-6-3-8(15)7(9(16)4-6)5-10(20)19-12-11(13(21)22)17-1-2-18-12/h1-4H,5H2,(H,21,22)(H,18,19,20).
What are the key properties of 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid?
3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 311.22 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 90080428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).