sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride

C207H234BBr2ClF15N50NaO26S2 — CID 160931623

IUPACsodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride
SMILESBr.C.CCOC(=O)c1cnn2ccc(Br)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C/C(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C/C(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C/[C@@H](C)N)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12.C[C@@H]1/C=C\c2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.C[C@@H]1/C=C\c2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.C[C@H](/C=C/B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C.Cc1ncc(F)cc1C1CCCN1.Cl.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+].[OH-]
InChIInChI=1S/2C23H26FN5O2.C22H25FN6O2.2C20H19FN6O.2C19H20FN5O2.C18H18FN5O3.C15H28BNO4.C10H13FN2.C9H8BrN3O2.C8H5F6NO4S2.CH4.BrH.ClH.Na.H2O/c2*1-4-31-23(30)18-14-26-29-11-9-21(27-22(18)29)28-10-5-6-20(28)17-12-16(24)13-25-19(17)8-7-15(2)3;1-3-31-22(30)17-13-26-29-10-8-20(27-21(17)29)28-9-4-5-19(28)16-11-15(23)12-25-18(16)7-6-14(2)24;2*1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12;2*1-3-27-19(26)15-11-22-25-8-6-17(23-18(15)25)24-7-4-5-16(24)14-9-13(20)10-21-12(14)2;1-2-27-18(26)13-10-21-24-7-5-15(22-16(13)24)23-6-3-4-14(23)12-8-11(19)9-20-17(12)25;1-11(17-12(18)19-13(2,3)4)9-10-16-20-14(5,6)15(7,8)21-16;1-7-9(5-8(11)6-13-7)10-3-2-4-12-10;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;;;;;/h2*7-9,11-15,20H,4-6,10H2,1-3H3;6-8,10-14,19H,3-5,9,24H2,1-2H3;2*4-6,8-12,17H,2-3,7H2,1H3,(H,24,28);2*6,8-11,16H,3-5,7H2,1-2H3;5,7-10,14H,2-4,6H2,1H3,(H,20,25);9-11H,1-8H3,(H,17,18);5-6,10,12H,2-4H2,1H3;3-5H,2H2,1H3;1-5H;1H4;2*1H;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/b2*8-7+;7-6+;2*5-4-;;;;10-9+;;;;;;;;/t;;14-,19?;12-,17+;12-,17-;;;;11-;;;;;;;;/m..111...1......../s1
InChIKeyJAGLNIIULHRNJL-DCLGPNSZSA-M
MW4416.64 g/mol
LogP33.16
Rot. Bonds39

About sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride

sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride (PubChem CID 160931623) has the molecular formula C207H234BBr2ClF15N50NaO26S2 and a molecular weight of 4416.64 g/mol. Its IUPAC name is sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride.

Molecular Properties

Compound Namesodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride
PubChem CID160931623
Molecular FormulaC207H234BBr2ClF15N50NaO26S2
Molecular Weight4416.64 g/mol
Exact Mass4411.58
IUPAC Namesodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride
SMILESBr.C.CCOC(=O)c1cnn2ccc(Br)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C/C(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C/C(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C/[C@@H](C)N)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12.C[C@@H]1/C=C\c2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.C[C@@H]1/C=C\c2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.C[C@H](/C=C/B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C.Cc1ncc(F)cc1C1CCCN1.Cl.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+].[OH-]
InChIInChI=1S/2C23H26FN5O2.C22H25FN6O2.2C20H19FN6O.2C19H20FN5O2.C18H18FN5O3.C15H28BNO4.C10H13FN2.C9H8BrN3O2.C8H5F6NO4S2.CH4.BrH.ClH.Na.H2O/c2*1-4-31-23(30)18-14-26-29-11-9-21(27-22(18)29)28-10-5-6-20(28)17-12-16(24)13-25-19(17)8-7-15(2)3;1-3-31-22(30)17-13-26-29-10-8-20(27-21(17)29)28-9-4-5-19(28)16-11-15(23)12-25-18(16)7-6-14(2)24;2*1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12;2*1-3-27-19(26)15-11-22-25-8-6-17(23-18(15)25)24-7-4-5-16(24)14-9-13(20)10-21-12(14)2;1-2-27-18(26)13-10-21-24-7-5-15(22-16(13)24)23-6-3-4-14(23)12-8-11(19)9-20-17(12)25;1-11(17-12(18)19-13(2,3)4)9-10-16-20-14(5,6)15(7,8)21-16;1-7-9(5-8(11)6-13-7)10-3-2-4-12-10;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;;;;;/h2*7-9,11-15,20H,4-6,10H2,1-3H3;6-8,10-14,19H,3-5,9,24H2,1-2H3;2*4-6,8-12,17H,2-3,7H2,1H3,(H,24,28);2*6,8-11,16H,3-5,7H2,1-2H3;5,7-10,14H,2-4,6H2,1H3,(H,20,25);9-11H,1-8H3,(H,17,18);5-6,10,12H,2-4H2,1H3;3-5H,2H2,1H3;1-5H;1H4;2*1H;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/b2*8-7+;7-6+;2*5-4-;;;;10-9+;;;;;;;;/t;;14-,19?;12-,17+;12-,17-;;;;11-;;;;;;;;/m..111...1......../s1
InChIKeyJAGLNIIULHRNJL-DCLGPNSZSA-M
XLogP33.16
TPSA872.27 Ų
H-Bond Donors6
H-Bond Acceptors71
Rotatable Bonds39
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004416.64
LogP ≤ 533.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1071

Analyze sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride?
The IUPAC name of sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride (CID 160931623) is sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride.
What is the SMILES notation for sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride?
The canonical SMILES for sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride is Br.C.CCOC(=O)c1cnn2ccc(Br)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C/C(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C/C(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C/[C@@H](C)N)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12.C[C@@H]1/C=C\c2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.C[C@@H]1/C=C\c2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.C[C@H](/C=C/B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C.Cc1ncc(F)cc1C1CCCN1.Cl.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+].[OH-].
What is the InChIKey of sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride?
The InChIKey is JAGLNIIULHRNJL-DCLGPNSZSA-M. The full InChI is InChI=1S/2C23H26FN5O2.C22H25FN6O2.2C20H19FN6O.2C19H20FN5O2.C18H18FN5O3.C15H28BNO4.C10H13FN2.C9H8BrN3O2.C8H5F6NO4S2.CH4.BrH.ClH.Na.H2O/c2*1-4-31-23(30)18-14-26-29-11-9-21(27-22(18)29)28-10-5-6-20(28)17-12-16(24)13-25-19(17)8-7-15(2)3;1-3-31-22(30)17-13-26-29-10-8-20(27-21(17)29)28-9-4-5-19(28)16-11-15(23)12-25-18(16)7-6-14(2)24;2*1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12;2*1-3-27-19(26)15-11-22-25-8-6-17(23-18(15)25)24-7-4-5-16(24)14-9-13(20)10-21-12(14)2;1-2-27-18(26)13-10-21-24-7-5-15(22-16(13)24)23-6-3-4-14(23)12-8-11(19)9-20-17(12)25;1-11(17-12(18)19-13(2,3)4)9-10-16-20-14(5,6)15(7,8)21-16;1-7-9(5-8(11)6-13-7)10-3-2-4-12-10;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;;;;;/h2*7-9,11-15,20H,4-6,10H2,1-3H3;6-8,10-14,19H,3-5,9,24H2,1-2H3;2*4-6,8-12,17H,2-3,7H2,1H3,(H,24,28);2*6,8-11,16H,3-5,7H2,1-2H3;5,7-10,14H,2-4,6H2,1H3,(H,20,25);9-11H,1-8H3,(H,17,18);5-6,10,12H,2-4H2,1H3;3-5H,2H2,1H3;1-5H;1H4;2*1H;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/b2*8-7+;7-6+;2*5-4-;;;;10-9+;;;;;;;;/t;;14-,19?;12-,17+;12-,17-;;;;11-;;;;;;;;/m..111...1......../s1.
What are the key properties of sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride?
sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride has a molecular weight of 4416.64 g/mol, XLogP of 33.16, 39 rotatable bonds, 6 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-[(E,2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]carbamate;ethyl 5-[2-[2-[(E,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2-[5-fluoro-2-[(E)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);bis(ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(6S,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one;5-fluoro-2-methyl-3-pyrrolidin-2-ylpyridine;methane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrobromide;hydrochloride is sourced from PubChem (CID 160931623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).