(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid

C15H15F3N4O4 — CID 18684980

About (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid

(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid (PubChem CID 18684980) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

Molecular Properties

• Compound Name: (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
• PubChem CID: 18684980
• Molecular Formula: C15H15F3N4O4
• Molecular Weight: 372.30 g/mol
• Exact Mass: 372.10
• IUPAC Name: (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
• SMILES: O=C(O)N1CCN2C(=O)N(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1
• InChI: InChI=1S/C15H15F3N4O4/c16-15(17,18)9-21-11(23)14(7-10-3-1-2-4-19-10)8-20(13(25)26)5-6-22(14)12(21)24/h1-4H,5-9H2,(H,25,26)/t14-/m0/s1
• InChIKey: YFHICDABESKWNU-AWEZNQCLSA-N
• XLogP: 1.18
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.30
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?

The IUPAC name of (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid (CID 18684980) is (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

What is the SMILES notation for (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?

The canonical SMILES for (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid is O=C(O)N1CCN2C(=O)N(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1.

What is the InChIKey of (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?

The InChIKey is YFHICDABESKWNU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15F3N4O4/c16-15(17,18)9-21-11(23)14(7-10-3-1-2-4-19-10)8-20(13(25)26)5-6-22(14)12(21)24/h1-4H,5-9H2,(H,25,26)/t14-/m0/s1.

What are the key properties of (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?

(8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid has a molecular weight of 372.30 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 18684980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).