3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid

C12H6F3N3O3 — CID 63262348

IUPAC3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid
SMILESO=C(Nc1nccnc1C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H6F3N3O3/c13-6-3-5(4-7(14)8(6)15)11(19)18-10-9(12(20)21)16-1-2-17-10/h1-4H,(H,20,21)(H,17,18,19)
InChIKeyQWUCZJJXAOHEKM-UHFFFAOYSA-N
MW297.19 g/mol
LogP1.84
Rot. Bonds3

About 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid

3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid (PubChem CID 63262348) has the molecular formula C12H6F3N3O3 and a molecular weight of 297.19 g/mol. Its IUPAC name is 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid
PubChem CID63262348
Molecular FormulaC12H6F3N3O3
Molecular Weight297.19 g/mol
Exact Mass297.04
IUPAC Name3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid
SMILESO=C(Nc1nccnc1C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H6F3N3O3/c13-6-3-5(4-7(14)8(6)15)11(19)18-10-9(12(20)21)16-1-2-17-10/h1-4H,(H,20,21)(H,17,18,19)
InChIKeyQWUCZJJXAOHEKM-UHFFFAOYSA-N
XLogP1.84
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid (CID 63262348) is 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid is O=C(Nc1nccnc1C(=O)O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is QWUCZJJXAOHEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O3/c13-6-3-5(4-7(14)8(6)15)11(19)18-10-9(12(20)21)16-1-2-17-10/h1-4H,(H,20,21)(H,17,18,19).
What are the key properties of 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid?
3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 297.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 63262348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).