N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid

C26H23F6N3O3 — CID 171930984

About N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171930984) has the molecular formula C26H23F6N3O3 and a molecular weight of 539.48 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171930984
• Molecular Formula: C26H23F6N3O3
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.16
• IUPAC Name: N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(F)c(F)c2F)n2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O.C2HF3O2/c25-17-5-4-16(19(26)20(17)27)22-28-21(18-3-1-2-6-30(18)22)23(31)29-24-10-13-7-14(11-24)9-15(8-13)12-24;3-2(4,5)1(6)7/h1-6,13-15H,7-12H2,(H,29,31);(H,6,7)
• InChIKey: WXDVOOYMELUFTH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 171930984) is N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(F)c(F)c2F)n2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WXDVOOYMELUFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O.C2HF3O2/c25-17-5-4-16(19(26)20(17)27)22-28-21(18-3-1-2-6-30(18)22)23(31)29-24-10-13-7-14(11-24)9-15(8-13)12-24;3-2(4,5)1(6)7/h1-6,13-15H,7-12H2,(H,29,31);(H,6,7).

What are the key properties of N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid?

N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-3-(2,3,4-trifluorophenyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).