sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride

C176H197BClF7N39NaO17 — CID 158271333

IUPACsodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride
SMILESC.CC(C)(C)OC(=O)NC1(/C=C/B2OC(C)(C)C(C)(C)O2)CC1.CC1(CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc(C(=O)O)c3n2)CC1.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3C)nc12.CCOC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cc(F)cnc3/C=C/C3(C)CC3)nc12.CCOC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cc(F)cnc3CCC3(C)CC3)nc12.Cl.NC1(CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc(C(=O)O)c3n2)CC1.O=C1NC2(CCc3ncc(F)cc3[C@@H]3[C@H]4C[C@H]4CN3c3ccn4ncc1c4n3)CC2.O=C1NC2(CCc3ncc(F)cc3[C@H]3[C@@H]4C[C@@H]4CN3c3ccn4ncc1c4n3)CC2.[Na+].[OH-]
InChIInChI=1S/C25H28FN5O2.C25H26FN5O2.C23H24FN5O2.C22H23FN6O2.2C22H21FN6O.C20H20FN5O2.C16H28BNO4.CH4.ClH.Na.H2O/c2*1-3-33-24(32)19-13-28-31-9-5-21(29-23(19)31)30-14-15-10-17(15)22(30)18-11-16(26)12-27-20(18)4-6-25(2)7-8-25;1-23(5-6-23)4-2-18-16(9-14(24)10-25-18)20-15-8-13(15)12-28(20)19-3-7-29-21(27-19)17(11-26-29)22(30)31;23-13-8-15(17(25-9-13)1-3-22(24)4-5-22)19-14-7-12(14)11-28(19)18-2-6-29-20(27-18)16(10-26-29)21(30)31;2*23-13-8-15-17(24-9-13)1-3-22(4-5-22)27-21(30)16-10-25-29-6-2-18(26-20(16)29)28-11-12-7-14(12)19(15)28;1-3-28-20(27)16-9-23-26-5-4-17(24-19(16)26)25-10-12-6-15(12)18(25)14-7-13(21)8-22-11(14)2;1-13(2,3)20-12(19)18-16(8-9-16)10-11-17-21-14(4,5)15(6,7)22-17;;;;/h5,9,11-13,15,17,22H,3-4,6-8,10,14H2,1-2H3;4-6,9,11-13,15,17,22H,3,7-8,10,14H2,1-2H3;3,7,9-11,13,15,20H,2,4-6,8,12H2,1H3,(H,30,31);2,6,8-10,12,14,19H,1,3-5,7,11,24H2,(H,30,31);2*2,6,8-10,12,14,19H,1,3-5,7,11H2,(H,27,30);4-5,7-9,12,15,18H,3,6,10H2,1-2H3;10-11H,8-9H2,1-7H3,(H,18,19);1H4;1H;;1H2/q;;;;;;;;;;+1;/p-1/b;6-4+;;;;;;11-10+;;;;/t2*15-,17-,22-;13-,15-,20-;3*12-,14-,19-;;;;;;/m111110....../s1
InChIKeyVHCLRTIZERTYME-NQLKQKMLSA-M
MW3333.01 g/mol
LogP24.70
Rot. Bonds32

About sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride

sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride (PubChem CID 158271333) has the molecular formula C176H197BClF7N39NaO17 and a molecular weight of 3333.01 g/mol. Its IUPAC name is sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride
PubChem CID158271333
Molecular FormulaC176H197BClF7N39NaO17
Molecular Weight3333.01 g/mol
Exact Mass3330.53
IUPAC Namesodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride
SMILESC.CC(C)(C)OC(=O)NC1(/C=C/B2OC(C)(C)C(C)(C)O2)CC1.CC1(CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc(C(=O)O)c3n2)CC1.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3C)nc12.CCOC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cc(F)cnc3/C=C/C3(C)CC3)nc12.CCOC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cc(F)cnc3CCC3(C)CC3)nc12.Cl.NC1(CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc(C(=O)O)c3n2)CC1.O=C1NC2(CCc3ncc(F)cc3[C@@H]3[C@H]4C[C@H]4CN3c3ccn4ncc1c4n3)CC2.O=C1NC2(CCc3ncc(F)cc3[C@H]3[C@@H]4C[C@@H]4CN3c3ccn4ncc1c4n3)CC2.[Na+].[OH-]
InChIInChI=1S/C25H28FN5O2.C25H26FN5O2.C23H24FN5O2.C22H23FN6O2.2C22H21FN6O.C20H20FN5O2.C16H28BNO4.CH4.ClH.Na.H2O/c2*1-3-33-24(32)19-13-28-31-9-5-21(29-23(19)31)30-14-15-10-17(15)22(30)18-11-16(26)12-27-20(18)4-6-25(2)7-8-25;1-23(5-6-23)4-2-18-16(9-14(24)10-25-18)20-15-8-13(15)12-28(20)19-3-7-29-21(27-19)17(11-26-29)22(30)31;23-13-8-15(17(25-9-13)1-3-22(24)4-5-22)19-14-7-12(14)11-28(19)18-2-6-29-20(27-18)16(10-26-29)21(30)31;2*23-13-8-15-17(24-9-13)1-3-22(4-5-22)27-21(30)16-10-25-29-6-2-18(26-20(16)29)28-11-12-7-14(12)19(15)28;1-3-28-20(27)16-9-23-26-5-4-17(24-19(16)26)25-10-12-6-15(12)18(25)14-7-13(21)8-22-11(14)2;1-13(2,3)20-12(19)18-16(8-9-16)10-11-17-21-14(4,5)15(6,7)22-17;;;;/h5,9,11-13,15,17,22H,3-4,6-8,10,14H2,1-2H3;4-6,9,11-13,15,17,22H,3,7-8,10,14H2,1-2H3;3,7,9-11,13,15,20H,2,4-6,8,12H2,1H3,(H,30,31);2,6,8-10,12,14,19H,1,3-5,7,11,24H2,(H,30,31);2*2,6,8-10,12,14,19H,1,3-5,7,11H2,(H,27,30);4-5,7-9,12,15,18H,3,6,10H2,1-2H3;10-11H,8-9H2,1-7H3,(H,18,19);1H4;1H;;1H2/q;;;;;;;;;;+1;/p-1/b;6-4+;;;;;;11-10+;;;;/t2*15-,17-,22-;13-,15-,20-;3*12-,14-,19-;;;;;;/m111110....../s1
InChIKeyVHCLRTIZERTYME-NQLKQKMLSA-M
XLogP24.70
TPSA648.75 Ų
H-Bond Donors6
H-Bond Acceptors51
Rotatable Bonds32
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003333.01
LogP ≤ 524.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1051

Analyze sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride with MolForge

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What is the IUPAC name of sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride?
The IUPAC name of sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride (CID 158271333) is sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride.
What is the SMILES notation for sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride?
The canonical SMILES for sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride is C.CC(C)(C)OC(=O)NC1(/C=C/B2OC(C)(C)C(C)(C)O2)CC1.CC1(CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc(C(=O)O)c3n2)CC1.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3C)nc12.CCOC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cc(F)cnc3/C=C/C3(C)CC3)nc12.CCOC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cc(F)cnc3CCC3(C)CC3)nc12.Cl.NC1(CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc(C(=O)O)c3n2)CC1.O=C1NC2(CCc3ncc(F)cc3[C@@H]3[C@H]4C[C@H]4CN3c3ccn4ncc1c4n3)CC2.O=C1NC2(CCc3ncc(F)cc3[C@H]3[C@@H]4C[C@@H]4CN3c3ccn4ncc1c4n3)CC2.[Na+].[OH-].
What is the InChIKey of sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride?
The InChIKey is VHCLRTIZERTYME-NQLKQKMLSA-M. The full InChI is InChI=1S/C25H28FN5O2.C25H26FN5O2.C23H24FN5O2.C22H23FN6O2.2C22H21FN6O.C20H20FN5O2.C16H28BNO4.CH4.ClH.Na.H2O/c2*1-3-33-24(32)19-13-28-31-9-5-21(29-23(19)31)30-14-15-10-17(15)22(30)18-11-16(26)12-27-20(18)4-6-25(2)7-8-25;1-23(5-6-23)4-2-18-16(9-14(24)10-25-18)20-15-8-13(15)12-28(20)19-3-7-29-21(27-19)17(11-26-29)22(30)31;23-13-8-15(17(25-9-13)1-3-22(24)4-5-22)19-14-7-12(14)11-28(19)18-2-6-29-20(27-18)16(10-26-29)21(30)31;2*23-13-8-15-17(24-9-13)1-3-22(4-5-22)27-21(30)16-10-25-29-6-2-18(26-20(16)29)28-11-12-7-14(12)19(15)28;1-3-28-20(27)16-9-23-26-5-4-17(24-19(16)26)25-10-12-6-15(12)18(25)14-7-13(21)8-22-11(14)2;1-13(2,3)20-12(19)18-16(8-9-16)10-11-17-21-14(4,5)15(6,7)22-17;;;;/h5,9,11-13,15,17,22H,3-4,6-8,10,14H2,1-2H3;4-6,9,11-13,15,17,22H,3,7-8,10,14H2,1-2H3;3,7,9-11,13,15,20H,2,4-6,8,12H2,1H3,(H,30,31);2,6,8-10,12,14,19H,1,3-5,7,11,24H2,(H,30,31);2*2,6,8-10,12,14,19H,1,3-5,7,11H2,(H,27,30);4-5,7-9,12,15,18H,3,6,10H2,1-2H3;10-11H,8-9H2,1-7H3,(H,18,19);1H4;1H;;1H2/q;;;;;;;;;;+1;/p-1/b;6-4+;;;;;;11-10+;;;;/t2*15-,17-,22-;13-,15-,20-;3*12-,14-,19-;;;;;;/m111110....../s1.
What are the key properties of sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride?
sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride has a molecular weight of 3333.01 g/mol, XLogP of 24.70, 32 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[(1R,2R,5S)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl N-[1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]carbamate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-(1-methylcyclopropyl)ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[(1R,2R,5S)-2-[5-fluoro-2-[2-(1-methylcyclopropyl)ethyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;(4R,6S,7S)-10-fluorospiro[2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one;methane;hydroxide;hydrochloride is sourced from PubChem (CID 158271333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).