2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid

C35H33F3N4O3 — CID 11527352

About 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid

2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 11527352) has the molecular formula C35H33F3N4O3 and a molecular weight of 614.67 g/mol. Its IUPAC name is 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
• PubChem CID: 11527352
• Molecular Formula: C35H33F3N4O3
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ccc(C2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H32N4O.C2HF3O2/c1-36(2)28-14-12-24(13-15-28)27-17-19-37(22-27)21-23-8-10-26(11-9-23)32-29(25-6-4-3-5-7-25)20-30-31(35-32)16-18-34-33(30)38;3-2(4,5)1(6)7/h3-16,18,20,27H,17,19,21-22H2,1-2H3,(H,34,38);(H,6,7)
• InChIKey: JPKSDNVZARVPIS-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
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 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid (CID 11527352) is 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid is CN(C)c1ccc(C2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?

The InChIKey is JPKSDNVZARVPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O.C2HF3O2/c1-36(2)28-14-12-24(13-15-28)27-17-19-37(22-27)21-23-8-10-26(11-9-23)32-29(25-6-4-3-5-7-25)20-30-31(35-32)16-18-34-33(30)38;3-2(4,5)1(6)7/h3-16,18,20,27H,17,19,21-22H2,1-2H3,(H,34,38);(H,6,7).

What are the key properties of 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?

2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 614.67 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11527352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).