[1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C28H26ClF3N4O3 — CID 171931857

About [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

[1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171931857) has the molecular formula C28H26ClF3N4O3 and a molecular weight of 558.99 g/mol. Its IUPAC name is [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171931857
• Molecular Formula: C28H26ClF3N4O3
• Molecular Weight: 558.99 g/mol
• Exact Mass: 558.16
• IUPAC Name: [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ccc(C2CCN(C(=O)c3nc(-c4cccc(Cl)c4)c4ccccn34)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H25ClN4O.C2HF3O2/c1-29(2)22-11-9-18(10-12-22)20-13-15-30(17-20)26(32)25-28-24(19-6-5-7-21(27)16-19)23-8-3-4-14-31(23)25;3-2(4,5)1(6)7/h3-12,14,16,20H,13,15,17H2,1-2H3;(H,6,7)
• InChIKey: TXHJBQHYWPHQKH-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.99
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 171931857) is [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CN(C)c1ccc(C2CCN(C(=O)c3nc(-c4cccc(Cl)c4)c4ccccn34)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is TXHJBQHYWPHQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O.C2HF3O2/c1-29(2)22-11-9-18(10-12-22)20-13-15-30(17-20)26(32)25-28-24(19-6-5-7-21(27)16-19)23-8-3-4-14-31(23)25;3-2(4,5)1(6)7/h3-12,14,16,20H,13,15,17H2,1-2H3;(H,6,7).

What are the key properties of [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

[1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 558.99 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171931857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).