potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

C44H44BClF3KN8O6 — CID 161117483

About potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (PubChem CID 161117483) has the molecular formula C44H44BClF3KN8O6 and a molecular weight of 923.24 g/mol. Its IUPAC name is potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

Molecular Properties

• Compound Name: potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• PubChem CID: 161117483
• Molecular Formula: C44H44BClF3KN8O6
• Molecular Weight: 923.24 g/mol
• Exact Mass: 922.28
• IUPAC Name: potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• SMILES: CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(CC4CC4)c(C(N)=O)n3)c2)C1=O.FB(F)F.NC(=O)c1nc(Cl)ncc1CC1CC1.[K+]
• InChI: InChI=1S/C22H22N4O3.C13H12NO2.C9H10ClN3O.BF3.K/c1-26-10-9-22(29,21(26)28)8-7-14-3-2-4-16(11-14)20-24-13-17(12-15-5-6-15)18(25-20)19(23)27;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;10-9-12-4-6(3-5-1-2-5)7(13-9)8(11)14;2-1(3)4;/h2-4,11,13,15,29H,5-6,9-10,12H2,1H3,(H2,23,27);2-3,5-6,16H,9-10H2,1H3;4-5H,1-3H2,(H2,11,14);;/q;-1;;;+1/t22-;13-;;;/m00.../s1
• InChIKey: ZIMOEFVAXIKOTP-SXHXQMJPSA-N
• XLogP: 0.64
• TPSA: 218.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	923.24
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The IUPAC name of potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (CID 161117483) is potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

What is the SMILES notation for potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The canonical SMILES for potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(CC4CC4)c(C(N)=O)n3)c2)C1=O.FB(F)F.NC(=O)c1nc(Cl)ncc1CC1CC1.[K+].

What is the InChIKey of potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The InChIKey is ZIMOEFVAXIKOTP-SXHXQMJPSA-N. The full InChI is InChI=1S/C22H22N4O3.C13H12NO2.C9H10ClN3O.BF3.K/c1-26-10-9-22(29,21(26)28)8-7-14-3-2-4-16(11-14)20-24-13-17(12-15-5-6-15)18(25-20)19(23)27;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;10-9-12-4-6(3-5-1-2-5)7(13-9)8(11)14;2-1(3)4;/h2-4,11,13,15,29H,5-6,9-10,12H2,1H3,(H2,23,27);2-3,5-6,16H,9-10H2,1H3;4-5H,1-3H2,(H2,11,14);;/q;-1;;;+1/t22-;13-;;;/m00.../s1.

What are the key properties of potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane has a molecular weight of 923.24 g/mol, XLogP of 0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;2-chloro-5-(cyclopropylmethyl)pyrimidine-4-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is sourced from PubChem (CID 161117483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).