6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate

C144H191BBr3N27O22Si3 — CID 158248856

IUPAC6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
SMILESC=C(OC(C)(C)C)n1nc(N)c2ccc(Br)cc21.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12.CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.Nc1n[nH]c2cc(Br)ccc12
InChIInChI=1S/C41H55N7O7Si.C36H47N7O5Si.C25H38BN3O4Si.C22H29BrN4O5.C13H16BrN3O.C7H6BrN3/c1-39(2,3)53-36(50)46-20-12-13-31(46)35(49)44-33-28-21-27(18-19-30(28)48(45-33)38(52)55-41(7,8)9)25-14-16-26(17-15-25)29-22-42-34(43-29)32-23-56(10,11)24-47(32)37(51)54-40(4,5)6;1-35(2,3)47-33(45)42-17-9-10-28(42)32(44)39-30-25-18-24(15-16-26(25)40-41-30)22-11-13-23(14-12-22)27-19-37-31(38-27)29-20-49(7,8)21-43(29)34(46)48-36(4,5)6;1-23(2,3)31-22(30)29-16-34(8,9)15-20(29)21-27-14-19(28-21)17-10-12-18(13-11-17)26-32-24(4,5)25(6,7)33-26;1-21(2,3)31-19(29)26-11-7-8-15(26)18(28)24-17-14-10-9-13(23)12-16(14)27(25-17)20(30)32-22(4,5)6;1-8(18-13(2,3)4)17-11-7-9(14)5-6-10(11)12(15)16-17;8-4-1-2-5-6(3-4)10-11-7(5)9/h14-19,21-22,31-32H,12-13,20,23-24H2,1-11H3,(H,42,43)(H,44,45,49);11-16,18-19,28-29H,9-10,17,20-21H2,1-8H3,(H,37,38)(H2,39,40,41,44);10-14,20H,15-16H2,1-9H3,(H,27,28);9-10,12,15H,7-8,11H2,1-6H3,(H,24,25,28);5-7H,1H2,2-4H3,(H2,15,16);1-3H,(H3,9,10,11)/t31-,32-;28-,29-;20-;15-;;/m0000../s1
InChIKeyGGLQLOCNBTWOTD-BBQKOBOVSA-N
MW2987.06 g/mol
LogP31.62
Rot. Bonds17

About 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate

6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate (PubChem CID 158248856) has the molecular formula C144H191BBr3N27O22Si3 and a molecular weight of 2987.06 g/mol. Its IUPAC name is 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
PubChem CID158248856
Molecular FormulaC144H191BBr3N27O22Si3
Molecular Weight2987.06 g/mol
Exact Mass2982.16
IUPAC Name6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
SMILESC=C(OC(C)(C)C)n1nc(N)c2ccc(Br)cc21.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12.CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.Nc1n[nH]c2cc(Br)ccc12
InChIInChI=1S/C41H55N7O7Si.C36H47N7O5Si.C25H38BN3O4Si.C22H29BrN4O5.C13H16BrN3O.C7H6BrN3/c1-39(2,3)53-36(50)46-20-12-13-31(46)35(49)44-33-28-21-27(18-19-30(28)48(45-33)38(52)55-41(7,8)9)25-14-16-26(17-15-25)29-22-42-34(43-29)32-23-56(10,11)24-47(32)37(51)54-40(4,5)6;1-35(2,3)47-33(45)42-17-9-10-28(42)32(44)39-30-25-18-24(15-16-26(25)40-41-30)22-11-13-23(14-12-22)27-19-37-31(38-27)29-20-49(7,8)21-43(29)34(46)48-36(4,5)6;1-23(2,3)31-22(30)29-16-34(8,9)15-20(29)21-27-14-19(28-21)17-10-12-18(13-11-17)26-32-24(4,5)25(6,7)33-26;1-21(2,3)31-19(29)26-11-7-8-15(26)18(28)24-17-14-10-9-13(23)12-16(14)27(25-17)20(30)32-22(4,5)6;1-8(18-13(2,3)4)17-11-7-9(14)5-6-10(11)12(15)16-17;8-4-1-2-5-6(3-4)10-11-7(5)9/h14-19,21-22,31-32H,12-13,20,23-24H2,1-11H3,(H,42,43)(H,44,45,49);11-16,18-19,28-29H,9-10,17,20-21H2,1-8H3,(H,37,38)(H2,39,40,41,44);10-14,20H,15-16H2,1-9H3,(H,27,28);9-10,12,15H,7-8,11H2,1-6H3,(H,24,25,28);5-7H,1H2,2-4H3,(H2,15,16);1-3H,(H3,9,10,11)/t31-,32-;28-,29-;20-;15-;;/m0000../s1
InChIKeyGGLQLOCNBTWOTD-BBQKOBOVSA-N
XLogP31.62
TPSA593.73 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds17
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002987.06
LogP ≤ 531.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(S)-tert-Butyl 2-(5-(4-(2-((S)-1-(tert-butoxycarbonyl)-pyrrolidin-2-yl)-1H-imidazol-5-yl)phenyl)-1H-indazol-3-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 86653896
tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 89467225
tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 89467227
6-bromo-2-imidazol-1-yl-1-methylindole;6-bromo-1H-indole;6-bromo-1-methylindole;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;2-(2-imidazol-1-yl-1-methylindol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;2-imidazol-1-yl-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159315708
N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 160927309
N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl 2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl 2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 160927310
N-[5-[4-[2-[(3R)-1,1-dimethylsilolan-3-yl]-1H-imidazol-5-yl]phenyl]-1H-indazol-3-yl]cyclopentanecarboxamide;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-1H-indazol-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161534675

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?
The IUPAC name of 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate (CID 158248856) is 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate.
What is the SMILES notation for 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?
The canonical SMILES for 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate is C=C(OC(C)(C)C)n1nc(N)c2ccc(Br)cc21.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12.CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.Nc1n[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?
The InChIKey is GGLQLOCNBTWOTD-BBQKOBOVSA-N. The full InChI is InChI=1S/C41H55N7O7Si.C36H47N7O5Si.C25H38BN3O4Si.C22H29BrN4O5.C13H16BrN3O.C7H6BrN3/c1-39(2,3)53-36(50)46-20-12-13-31(46)35(49)44-33-28-21-27(18-19-30(28)48(45-33)38(52)55-41(7,8)9)25-14-16-26(17-15-25)29-22-42-34(43-29)32-23-56(10,11)24-47(32)37(51)54-40(4,5)6;1-35(2,3)47-33(45)42-17-9-10-28(42)32(44)39-30-25-18-24(15-16-26(25)40-41-30)22-11-13-23(14-12-22)27-19-37-31(38-27)29-20-49(7,8)21-43(29)34(46)48-36(4,5)6;1-23(2,3)31-22(30)29-16-34(8,9)15-20(29)21-27-14-19(28-21)17-10-12-18(13-11-17)26-32-24(4,5)25(6,7)33-26;1-21(2,3)31-19(29)26-11-7-8-15(26)18(28)24-17-14-10-9-13(23)12-16(14)27(25-17)20(30)32-22(4,5)6;1-8(18-13(2,3)4)17-11-7-9(14)5-6-10(11)12(15)16-17;8-4-1-2-5-6(3-4)10-11-7(5)9/h14-19,21-22,31-32H,12-13,20,23-24H2,1-11H3,(H,42,43)(H,44,45,49);11-16,18-19,28-29H,9-10,17,20-21H2,1-8H3,(H,37,38)(H2,39,40,41,44);10-14,20H,15-16H2,1-9H3,(H,27,28);9-10,12,15H,7-8,11H2,1-6H3,(H,24,25,28);5-7H,1H2,2-4H3,(H2,15,16);1-3H,(H3,9,10,11)/t31-,32-;28-,29-;20-;15-;;/m0000../s1.
What are the key properties of 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate?
6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate has a molecular weight of 2987.06 g/mol, XLogP of 31.62, 17 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate is sourced from PubChem (CID 158248856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).