potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

C48H42BClF3KN6O8 — CID 159682389

About potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (PubChem CID 159682389) has the molecular formula C48H42BClF3KN6O8 and a molecular weight of 973.25 g/mol. Its IUPAC name is potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

Molecular Properties

• Compound Name: potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• PubChem CID: 159682389
• Molecular Formula: C48H42BClF3KN6O8
• Molecular Weight: 973.25 g/mol
• Exact Mass: 972.24
• IUPAC Name: potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• SMILES: CCOC(=O)c1cc2cccnc2c(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc2cccnc2c(Cl)n1.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.FB(F)F.[K+]
• InChI: InChI=1S/C24H21N3O4.C13H12NO2.C11H9ClN2O2.BF3.K/c1-3-31-22(28)19-15-18-8-5-12-25-20(18)21(26-19)17-7-4-6-16(14-17)9-10-24(30)11-13-27(2)23(24)29;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-2-16-11(15)8-6-7-4-3-5-13-9(7)10(12)14-8;2-1(3)4;/h4-8,12,14-15,30H,3,11,13H2,1-2H3;2-3,5-6,16H,9-10H2,1H3;3-6H,2H2,1H3;;/q;-1;;;+1/t24-;13-;;;/m00.../s1
• InChIKey: KEYBWIXEVATMMZ-LHKGZOOPSA-N
• XLogP: 3.19
• TPSA: 185.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.25
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The IUPAC name of potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (CID 159682389) is potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

What is the SMILES notation for potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The canonical SMILES for potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is CCOC(=O)c1cc2cccnc2c(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc2cccnc2c(Cl)n1.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.FB(F)F.[K+].

What is the InChIKey of potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The InChIKey is KEYBWIXEVATMMZ-LHKGZOOPSA-N. The full InChI is InChI=1S/C24H21N3O4.C13H12NO2.C11H9ClN2O2.BF3.K/c1-3-31-22(28)19-15-18-8-5-12-25-20(18)21(26-19)17-7-4-6-16(14-17)9-10-24(30)11-13-27(2)23(24)29;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-2-16-11(15)8-6-7-4-3-5-13-9(7)10(12)14-8;2-1(3)4;/h4-8,12,14-15,30H,3,11,13H2,1-2H3;2-3,5-6,16H,9-10H2,1H3;3-6H,2H2,1H3;;/q;-1;;;+1/t24-;13-;;;/m00.../s1.

What are the key properties of potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane has a molecular weight of 973.25 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is sourced from PubChem (CID 159682389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).