potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane

C40H31BBrCl2F5KN3O8 — CID 158919383

About potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane

potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane (PubChem CID 158919383) has the molecular formula C40H31BBrCl2F5KN3O8 and a molecular weight of 977.41 g/mol. Its IUPAC name is potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane.

Molecular Properties

• Compound Name: potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane
• PubChem CID: 158919383
• Molecular Formula: C40H31BBrCl2F5KN3O8
• Molecular Weight: 977.41 g/mol
• Exact Mass: 975.03
• IUPAC Name: potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane
• SMILES: COC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(F)cc1Cl.COC(=O)c1nc(Br)c(F)cc1Cl.FB(F)F.O=C1CCC[C@@]1(O)C#Cc1c[c-]ccc1.[K+]
• InChI: InChI=1S/C20H16ClFN2O4.C13H11O2.C7H4BrClFNO2.BF3.K/c1-24-9-8-20(27,19(24)26)7-6-12-4-3-5-13(10-12)16-15(22)11-14(21)17(23-16)18(25)28-2;14-12-7-4-9-13(12,15)10-8-11-5-2-1-3-6-11;1-13-7(12)5-3(9)2-4(10)6(8)11-5;2-1(3)4;/h3-5,10-11,27H,8-9H2,1-2H3;1-2,5-6,15H,4,7,9H2;2H,1H3;;/q;-1;;;+1/t20-;13-;;;/m01.../s1
• InChIKey: RITRVDLLNABSLG-UEORQTNSSA-N
• XLogP: 3.90
• TPSA: 156.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	977.41
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane?

The IUPAC name of potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane (CID 158919383) is potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane.

What is the SMILES notation for potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane?

The canonical SMILES for potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane is COC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(F)cc1Cl.COC(=O)c1nc(Br)c(F)cc1Cl.FB(F)F.O=C1CCC[C@@]1(O)C#Cc1c[c-]ccc1.[K+].

What is the InChIKey of potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane?

The InChIKey is RITRVDLLNABSLG-UEORQTNSSA-N. The full InChI is InChI=1S/C20H16ClFN2O4.C13H11O2.C7H4BrClFNO2.BF3.K/c1-24-9-8-20(27,19(24)26)7-6-12-4-3-5-13(10-12)16-15(22)11-14(21)17(23-16)18(25)28-2;14-12-7-4-9-13(12,15)10-8-11-5-2-1-3-6-11;1-13-7(12)5-3(9)2-4(10)6(8)11-5;2-1(3)4;/h3-5,10-11,27H,8-9H2,1-2H3;1-2,5-6,15H,4,7,9H2;2H,1H3;;/q;-1;;;+1/t20-;13-;;;/m01.../s1.

What are the key properties of potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane?

potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane has a molecular weight of 977.41 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one;methyl 6-bromo-3-chloro-5-fluoropyridine-2-carboxylate;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;trifluoroborane is sourced from PubChem (CID 158919383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).