sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride

C156H172ClF7N39NaO15 — CID 159021386

IUPACsodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride
SMILESC.C#C[C@@H](C)NC(=O)OC(C)(C)C.CC(C)/C=C\c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C\C(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C#CC(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12.C[C@@H](N)/C=C\c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1.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.Cl.[Na+].[OH-]
InChIInChI=1S/C23H26FN5O2.C23H24FN5O2.C21H22FN5O2.C20H21FN6O2.2C20H19FN6O.C19H20FN5O2.C9H15NO2.CH4.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;1-13(2)5-6-17-15(10-14(22)11-23-17)18-4-3-8-26(18)19-7-9-27-20(25-19)16(12-24-27)21(28)29;1-12(22)4-5-16-14(9-13(21)10-23-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-24-27)20(28)29;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;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;1-6-7(2)10-8(11)12-9(3,4)5;;;;/h7-9,11-15,20H,4-6,10H2,1-3H3;9,11-15,20H,4-6,10H2,1-3H3;5-7,9-13,18H,3-4,8H2,1-2H3,(H,28,29);4-6,8-12,17H,2-3,7,22H2,1H3,(H,28,29);2*4-6,8-12,17H,2-3,7H2,1H3,(H,24,28);6,8-11,16H,3-5,7H2,1-2H3;1,7H,2-5H3,(H,10,11);1H4;1H;;1H2/q;;;;;;;;;;+1;/p-1/b8-7-;;6-5-;3*5-4-;;;;;;/t;;;12-,17?;12-,17+;12-,17-;;7-;;;;/m...111.1..../s1
InChIKeySOYIAQFZMDVKEL-IVBPKEFLSA-M
MW3024.78 g/mol
LogP22.88
Rot. Bonds25

About sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride

sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride (PubChem CID 159021386) has the molecular formula C156H172ClF7N39NaO15 and a molecular weight of 3024.78 g/mol. Its IUPAC name is sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride
PubChem CID159021386
Molecular FormulaC156H172ClF7N39NaO15
Molecular Weight3024.78 g/mol
Exact Mass3022.34
IUPAC Namesodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride
SMILESC.C#C[C@@H](C)NC(=O)OC(C)(C)C.CC(C)/C=C\c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C\C(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C#CC(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12.C[C@@H](N)/C=C\c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1.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.Cl.[Na+].[OH-]
InChIInChI=1S/C23H26FN5O2.C23H24FN5O2.C21H22FN5O2.C20H21FN6O2.2C20H19FN6O.C19H20FN5O2.C9H15NO2.CH4.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;1-13(2)5-6-17-15(10-14(22)11-23-17)18-4-3-8-26(18)19-7-9-27-20(25-19)16(12-24-27)21(28)29;1-12(22)4-5-16-14(9-13(21)10-23-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-24-27)20(28)29;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;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;1-6-7(2)10-8(11)12-9(3,4)5;;;;/h7-9,11-15,20H,4-6,10H2,1-3H3;9,11-15,20H,4-6,10H2,1-3H3;5-7,9-13,18H,3-4,8H2,1-2H3,(H,28,29);4-6,8-12,17H,2-3,7,22H2,1H3,(H,28,29);2*4-6,8-12,17H,2-3,7H2,1H3,(H,24,28);6,8-11,16H,3-5,7H2,1-2H3;1,7H,2-5H3,(H,10,11);1H4;1H;;1H2/q;;;;;;;;;;+1;/p-1/b8-7-;;6-5-;3*5-4-;;;;;;/t;;;12-,17?;12-,17+;12-,17-;;7-;;;;/m...111.1..../s1
InChIKeySOYIAQFZMDVKEL-IVBPKEFLSA-M
XLogP22.88
TPSA630.29 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds25
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003024.78
LogP ≤ 522.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride?
The IUPAC name of sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride (CID 159021386) is sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride.
What is the SMILES notation for sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride?
The canonical SMILES for sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride is C.C#C[C@@H](C)NC(=O)OC(C)(C)C.CC(C)/C=C\c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C\C(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C#CC(C)C)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3C)nc12.C[C@@H](N)/C=C\c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1.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.Cl.[Na+].[OH-].
What is the InChIKey of sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride?
The InChIKey is SOYIAQFZMDVKEL-IVBPKEFLSA-M. The full InChI is InChI=1S/C23H26FN5O2.C23H24FN5O2.C21H22FN5O2.C20H21FN6O2.2C20H19FN6O.C19H20FN5O2.C9H15NO2.CH4.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;1-13(2)5-6-17-15(10-14(22)11-23-17)18-4-3-8-26(18)19-7-9-27-20(25-19)16(12-24-27)21(28)29;1-12(22)4-5-16-14(9-13(21)10-23-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-24-27)20(28)29;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;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;1-6-7(2)10-8(11)12-9(3,4)5;;;;/h7-9,11-15,20H,4-6,10H2,1-3H3;9,11-15,20H,4-6,10H2,1-3H3;5-7,9-13,18H,3-4,8H2,1-2H3,(H,28,29);4-6,8-12,17H,2-3,7,22H2,1H3,(H,28,29);2*4-6,8-12,17H,2-3,7H2,1H3,(H,24,28);6,8-11,16H,3-5,7H2,1-2H3;1,7H,2-5H3,(H,10,11);1H4;1H;;1H2/q;;;;;;;;;;+1;/p-1/b8-7-;;6-5-;3*5-4-;;;;;;/t;;;12-,17?;12-,17+;12-,17-;;7-;;;;/m...111.1..../s1.
What are the key properties of sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride?
sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride has a molecular weight of 3024.78 g/mol, XLogP of 22.88, 25 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[2-[2-[(Z,3R)-3-aminobut-1-enyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[(2R)-but-3-yn-2-yl]carbamate;ethyl 5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(3-methylbut-1-ynyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[(Z)-3-methylbut-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6S,13Z,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,13Z,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;methane;hydroxide;hydrochloride is sourced from PubChem (CID 159021386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).