1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

C27H22F6N4O5 — CID 87652513

About 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87652513) has the molecular formula C27H22F6N4O5 and a molecular weight of 596.48 g/mol. Its IUPAC name is 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87652513
• Molecular Formula: C27H22F6N4O5
• Molecular Weight: 596.48 g/mol
• Exact Mass: 596.15
• IUPAC Name: 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: O=C(NC1CCCc2ccccc21)c1[nH]c(-c2cc[nH+]cc2)c2cccc[n+]12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H20N4O.2C2HF3O2/c28-23(25-19-9-5-7-16-6-1-2-8-18(16)19)22-26-21(17-11-13-24-14-12-17)20-10-3-4-15-27(20)22;2*3-2(4,5)1(6)7/h1-4,6,8,10-15,19H,5,7,9H2,(H,25,28);2*(H,6,7)
• InChIKey: FTVUZRSGVGWBJU-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 143.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
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 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87652513) is 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is O=C(NC1CCCc2ccccc21)c1[nH]c(-c2cc[nH+]cc2)c2cccc[n+]12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is FTVUZRSGVGWBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O.2C2HF3O2/c28-23(25-19-9-5-7-16-6-1-2-8-18(16)19)22-26-21(17-11-13-24-14-12-17)20-10-3-4-15-27(20)22;2*3-2(4,5)1(6)7/h1-4,6,8,10-15,19H,5,7,9H2,(H,25,28);2*(H,6,7).

What are the key properties of 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 596.48 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyridin-1-ium-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87652513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).