tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

C67H57BClN23O8 — CID 159167100

IUPACtert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1noc(-c2ccnc(-c3ccnc(C#N)c3)n2)n1.CC1(C)OB(c2ccnc(C#N)c2)OC1(C)C.N#Cc1cc(-c2nccc(-c3nc([C@@H]4CCCN4C#N)no3)n2)ccn1.N#Cc1cc(-c2nccc(C(=O)O)n2)ccn1.N#Cc1cc(Cl)ccn1
InChIInChI=1S/C21H21N7O3.C17H12N8O.C12H15BN2O2.C11H6N4O2.C6H3ClN2/c1-21(2,3)30-20(29)28-10-4-5-16(28)18-26-19(31-27-18)15-7-9-24-17(25-15)13-6-8-23-14(11-13)12-22;18-9-12-8-11(3-5-20-12)15-21-6-4-13(22-15)17-23-16(24-26-17)14-2-1-7-25(14)10-19;1-11(2)12(3,4)17-13(16-11)9-5-6-15-10(7-9)8-14;12-6-8-5-7(1-3-13-8)10-14-4-2-9(15-10)11(16)17;7-5-1-2-9-6(3-5)4-8/h6-9,11,16H,4-5,10H2,1-3H3;3-6,8,14H,1-2,7H2;5-7H,1-4H3;1-5H,(H,16,17);1-3H/t16-;14-;;;/m00.../s1
InChIKeyKLFCCAUVCLIXCF-RLSLITAZSA-N
MW1358.61 g/mol
LogP9.58
Rot. Bonds9

About tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (PubChem CID 159167100) has the molecular formula C67H57BClN23O8 and a molecular weight of 1358.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
PubChem CID159167100
Molecular FormulaC67H57BClN23O8
Molecular Weight1358.61 g/mol
Exact Mass1357.45
IUPAC Nametert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1noc(-c2ccnc(-c3ccnc(C#N)c3)n2)n1.CC1(C)OB(c2ccnc(C#N)c2)OC1(C)C.N#Cc1cc(-c2nccc(-c3nc([C@@H]4CCCN4C#N)no3)n2)ccn1.N#Cc1cc(-c2nccc(C(=O)O)n2)ccn1.N#Cc1cc(Cl)ccn1
InChIInChI=1S/C21H21N7O3.C17H12N8O.C12H15BN2O2.C11H6N4O2.C6H3ClN2/c1-21(2,3)30-20(29)28-10-4-5-16(28)18-26-19(31-27-18)15-7-9-24-17(25-15)13-6-8-23-14(11-13)12-22;18-9-12-8-11(3-5-20-12)15-21-6-4-13(22-15)17-23-16(24-26-17)14-2-1-7-25(14)10-19;1-11(2)12(3,4)17-13(16-11)9-5-6-15-10(7-9)8-14;12-6-8-5-7(1-3-13-8)10-14-4-2-9(15-10)11(16)17;7-5-1-2-9-6(3-5)4-8/h6-9,11,16H,4-5,10H2,1-3H3;3-6,8,14H,1-2,7H2;5-7H,1-4H3;1-5H,(H,16,17);1-3H/t16-;14-;;;/m00.../s1
InChIKeyKLFCCAUVCLIXCF-RLSLITAZSA-N
XLogP9.58
TPSA450.91 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.61
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile with MolForge

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Related Compounds

4-chloro-7H-cyclopenta[b]pyridine-2-carbonitrile;4-chloro-1-methylpyrrolo[2,3-b]pyridine-6-carbonitrile;N,4-diethyl-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide;4-ethyl-1-methylpyrrolo[2,3-b]pyridine-6-carbonitrile;4-ethyl-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile
CID 158343491
Tert-butyl 2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;6-(3-cyanophenyl)pyrimidine-4-carboxylic acid;2-[5-[6-(3-cyanophenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-(3-cyanophenyl)pyrimidine-4-carboxylate
CID 159181080

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The IUPAC name of tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (CID 159167100) is tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.
What is the SMILES notation for tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The canonical SMILES for tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is CC(C)(C)OC(=O)N1CCC[C@H]1c1noc(-c2ccnc(-c3ccnc(C#N)c3)n2)n1.CC1(C)OB(c2ccnc(C#N)c2)OC1(C)C.N#Cc1cc(-c2nccc(-c3nc([C@@H]4CCCN4C#N)no3)n2)ccn1.N#Cc1cc(-c2nccc(C(=O)O)n2)ccn1.N#Cc1cc(Cl)ccn1.
What is the InChIKey of tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The InChIKey is KLFCCAUVCLIXCF-RLSLITAZSA-N. The full InChI is InChI=1S/C21H21N7O3.C17H12N8O.C12H15BN2O2.C11H6N4O2.C6H3ClN2/c1-21(2,3)30-20(29)28-10-4-5-16(28)18-26-19(31-27-18)15-7-9-24-17(25-15)13-6-8-23-14(11-13)12-22;18-9-12-8-11(3-5-20-12)15-21-6-4-13(22-15)17-23-16(24-26-17)14-2-1-7-25(14)10-19;1-11(2)12(3,4)17-13(16-11)9-5-6-15-10(7-9)8-14;12-6-8-5-7(1-3-13-8)10-14-4-2-9(15-10)11(16)17;7-5-1-2-9-6(3-5)4-8/h6-9,11,16H,4-5,10H2,1-3H3;3-6,8,14H,1-2,7H2;5-7H,1-4H3;1-5H,(H,16,17);1-3H/t16-;14-;;;/m00.../s1.
What are the key properties of tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile has a molecular weight of 1358.61 g/mol, XLogP of 9.58, 9 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[2-(2-cyano-4-pyridinyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate;4-chloropyridine-2-carbonitrile;2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid;4-[4-[3-[(2S)-1-cyanopyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]pyridine-2-carbonitrile;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 159167100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).