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

C46H42BClF3KN10O8 — CID 161165534

IUPACpotassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane
SMILESCN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.COC(=O)c1cc(-n2nccc2C)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.COC(=O)c1cc(-n2nccc2C)nc(Cl)n1.FB(F)F.[K+]
InChIInChI=1S/C23H21N5O4.C13H12NO2.C10H9ClN4O2.BF3.K/c1-15-8-11-24-28(15)19-14-18(21(29)32-3)25-20(26-19)17-6-4-5-16(13-17)7-9-23(31)10-12-27(2)22(23)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;/h4-6,8,11,13-14,31H,10,12H2,1-3H3;2-3,5-6,16H,9-10H2,1H3;3-5H,1-2H3;;/q;-1;;;+1/t23-;13-;;;/m00.../s1
InChIKeyKTFFAEOHTIGICS-USLSEKEJSA-N
MW1005.26 g/mol
LogP1.10
Rot. Bonds5

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

potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane (PubChem CID 161165534) has the molecular formula C46H42BClF3KN10O8 and a molecular weight of 1005.26 g/mol. Its IUPAC name is potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane.

Molecular Properties

Compound Namepotassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane
PubChem CID161165534
Molecular FormulaC46H42BClF3KN10O8
Molecular Weight1005.26 g/mol
Exact Mass1004.26
IUPAC Namepotassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane
SMILESCN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.COC(=O)c1cc(-n2nccc2C)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.COC(=O)c1cc(-n2nccc2C)nc(Cl)n1.FB(F)F.[K+]
InChIInChI=1S/C23H21N5O4.C13H12NO2.C10H9ClN4O2.BF3.K/c1-15-8-11-24-28(15)19-14-18(21(29)32-3)25-20(26-19)17-6-4-5-16(13-17)7-9-23(31)10-12-27(2)22(23)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;/h4-6,8,11,13-14,31H,10,12H2,1-3H3;2-3,5-6,16H,9-10H2,1H3;3-5H,1-2H3;;/q;-1;;;+1/t23-;13-;;;/m00.../s1
InChIKeyKTFFAEOHTIGICS-USLSEKEJSA-N
XLogP1.10
TPSA220.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

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Related Compounds

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
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate
CID 140729023
2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 123307713
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
methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
CID 123256368
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
CID 123392972
methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate
CID 140729029
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate
CID 123644834
(2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate
CID 159556174
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane
CID 159375147
methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
CID 123533405
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 123928957

Frequently Asked Questions

What is the IUPAC name of potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane?
The IUPAC name of potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane (CID 161165534) is potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane.
What is the SMILES notation for potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane?
The canonical SMILES for potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane is CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.COC(=O)c1cc(-n2nccc2C)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.COC(=O)c1cc(-n2nccc2C)nc(Cl)n1.FB(F)F.[K+].
What is the InChIKey of potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane?
The InChIKey is KTFFAEOHTIGICS-USLSEKEJSA-N. The full InChI is InChI=1S/C23H21N5O4.C13H12NO2.C10H9ClN4O2.BF3.K/c1-15-8-11-24-28(15)19-14-18(21(29)32-3)25-20(26-19)17-6-4-5-16(13-17)7-9-23(31)10-12-27(2)22(23)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;/h4-6,8,11,13-14,31H,10,12H2,1-3H3;2-3,5-6,16H,9-10H2,1H3;3-5H,1-2H3;;/q;-1;;;+1/t23-;13-;;;/m00.../s1.
What are the key properties of potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane?
potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane has a molecular weight of 1005.26 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane is sourced from PubChem (CID 161165534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).