potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane

C45H40BClF3KN10O8 — CID 157057873

IUPACpotassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane
SMILESCN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.COC(=O)c1cc(-n2nccc2C)nc(Cl)n1.Cc1ccnn1-c1cc(C(=O)O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.FB(F)F.[K+]
InChIInChI=1S/C22H19N5O4.C13H12NO2.C10H9ClN4O2.BF3.K/c1-14-7-10-23-27(14)18-13-17(20(28)29)24-19(25-18)16-5-3-4-15(12-16)6-8-22(31)9-11-26(2)21(22)30;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-6-3-4-12-15(6)8-5-7(9(16)17-2)13-10(11)14-8;2-1(3)4;/h3-5,7,10,12-13,31H,9,11H2,1-2H3,(H,28,29);2-3,5-6,16H,9-10H2,1H3;3-5H,1-2H3;;/q;-1;;;+1/t22-;13-;;;/m00.../s1
InChIKeyRUEPUUPOMXVKMO-SXHXQMJPSA-N
MW991.23 g/mol
LogP1.01
Rot. Bonds5

About potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane

potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane (PubChem CID 157057873) has the molecular formula C45H40BClF3KN10O8 and a molecular weight of 991.23 g/mol. Its IUPAC name is potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane.

Molecular Properties

Compound Namepotassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane
PubChem CID157057873
Molecular FormulaC45H40BClF3KN10O8
Molecular Weight991.23 g/mol
Exact Mass990.24
IUPAC Namepotassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane
SMILESCN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.COC(=O)c1cc(-n2nccc2C)nc(Cl)n1.Cc1ccnn1-c1cc(C(=O)O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.FB(F)F.[K+]
InChIInChI=1S/C22H19N5O4.C13H12NO2.C10H9ClN4O2.BF3.K/c1-14-7-10-23-27(14)18-13-17(20(28)29)24-19(25-18)16-5-3-4-15(12-16)6-8-22(31)9-11-26(2)21(22)30;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-6-3-4-12-15(6)8-5-7(9(16)17-2)13-10(11)14-8;2-1(3)4;/h3-5,7,10,12-13,31H,9,11H2,1-2H3,(H,28,29);2-3,5-6,16H,9-10H2,1H3;3-5H,1-2H3;;/q;-1;;;+1/t22-;13-;;;/m00.../s1
InChIKeyRUEPUUPOMXVKMO-SXHXQMJPSA-N
XLogP1.01
TPSA231.88 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.23
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

Analyze potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane?
The IUPAC name of potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane (CID 157057873) is potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane.
What is the SMILES notation for potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane?
The canonical SMILES for potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane is CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.COC(=O)c1cc(-n2nccc2C)nc(Cl)n1.Cc1ccnn1-c1cc(C(=O)O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.FB(F)F.[K+].
What is the InChIKey of potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane?
The InChIKey is RUEPUUPOMXVKMO-SXHXQMJPSA-N. The full InChI is InChI=1S/C22H19N5O4.C13H12NO2.C10H9ClN4O2.BF3.K/c1-14-7-10-23-27(14)18-13-17(20(28)29)24-19(25-18)16-5-3-4-15(12-16)6-8-22(31)9-11-26(2)21(22)30;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-6-3-4-12-15(6)8-5-7(9(16)17-2)13-10(11)14-8;2-1(3)4;/h3-5,7,10,12-13,31H,9,11H2,1-2H3,(H,28,29);2-3,5-6,16H,9-10H2,1H3;3-5H,1-2H3;;/q;-1;;;+1/t22-;13-;;;/m00.../s1.
What are the key properties of potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane?
potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane has a molecular weight of 991.23 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylic acid;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane is sourced from PubChem (CID 157057873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).