2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate)

C25H17F7N4O5 — CID 87653797

About 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate)

2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate) (PubChem CID 87653797) has the molecular formula C25H17F7N4O5 and a molecular weight of 586.42 g/mol. Its IUPAC name is 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87653797
• Molecular Formula: C25H17F7N4O5
• Molecular Weight: 586.42 g/mol
• Exact Mass: 586.11
• IUPAC Name: 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C(c1[nH]c(-c2ccc(F)cc2)[n+]2ccccc12)N1CCc2ccc[nH+]c21
• InChI: InChI=1S/C21H15FN4O.2C2HF3O2/c22-16-8-6-15(7-9-16)20-24-18(17-5-1-2-12-25(17)20)21(27)26-13-10-14-4-3-11-23-19(14)26;2*3-2(4,5)1(6)7/h1-9,11-12H,10,13H2;2*(H,6,7)
• InChIKey: OAHFGUKRBWDBQR-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 134.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.42
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate) (CID 87653797) is 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C(c1[nH]c(-c2ccc(F)cc2)[n+]2ccccc12)N1CCc2ccc[nH+]c21.

What is the InChIKey of 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate)?

The InChIKey is OAHFGUKRBWDBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O.2C2HF3O2/c22-16-8-6-15(7-9-16)20-24-18(17-5-1-2-12-25(17)20)21(27)26-13-10-14-4-3-11-23-19(14)26;2*3-2(4,5)1(6)7/h1-9,11-12H,10,13H2;2*(H,6,7).

What are the key properties of 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate)?

2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate) has a molecular weight of 586.42 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87653797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).