6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid

C166H193B3Br4ClN25O26 — CID 165071444

IUPAC6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(n3ccc(Cc4ccccc4)c3[nH]c2=O)C1.CC1(C)COB(B2OCC(C)(C)CO2)OC1.COc1ccc(CCl)cc1.COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(-n4c(=O)c5c(n6ncc(Cc7ccccc7)c46)CN(C(=O)OC(C)(C)C)CC5)cc32)cc1.COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(B(O)O)cc32)cc1.COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(Br)cc32)cc1.COc1ccc(Cn2nc(N)c3ccc(Br)cc32)cc1.COc1ccc(Cn2nc(NC(=O)OC(C)(C)C)c3ccc(Br)cc32)cc1.Nc1n[nH]c2cc(Br)ccc12
InChIInChI=1S/C42H47N7O6.C22H25N3O3.C21H26BN3O5.C21H24BrN3O3.C20H22BrN3O3.C15H14BrN3O.C10H20B2O4.C8H9ClO.C7H6BrN3/c1-41(2,3)54-39(51)45(7)36-32-19-16-30(23-34(32)47(44-36)25-28-14-17-31(53-8)18-15-28)48-37-29(22-27-12-10-9-11-13-27)24-43-49(37)35-26-46(21-20-33(35)38(48)50)40(52)55-42(4,5)6;1-22(2,3)28-21(27)24-11-10-17-18(14-24)25-12-9-16(19(25)23-20(17)26)13-15-7-5-4-6-8-15;1-21(2,3)30-20(26)24(4)19-17-11-8-15(22(27)28)12-18(17)25(23-19)13-14-6-9-16(29-5)10-7-14;1-21(2,3)28-20(26)24(4)19-17-11-8-15(22)12-18(17)25(23-19)13-14-6-9-16(27-5)10-7-14;1-20(2,3)27-19(25)22-18-16-10-7-14(21)11-17(16)24(23-18)12-13-5-8-15(26-4)9-6-13;1-20-12-5-2-10(3-6-12)9-19-14-8-11(16)4-7-13(14)15(17)18-19;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;1-10-8-4-2-7(6-9)3-5-8;8-4-1-2-5-6(3-4)10-11-7(5)9/h9-19,23-24H,20-22,25-26H2,1-8H3;4-9,12H,10-11,13-14H2,1-3H3,(H,23,26);6-12,27-28H,13H2,1-5H3;6-12H,13H2,1-5H3;5-11H,12H2,1-4H3,(H,22,23,25);2-8H,9H2,1H3,(H2,17,18);5-8H2,1-4H3;2-5H,6H2,1H3;1-3H,(H3,9,10,11)
InChIKeySVIYQBNTNSPFGR-UHFFFAOYSA-N
MW3342.02 g/mol
LogP32.20
Rot. Bonds28

About 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid

6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid (PubChem CID 165071444) has the molecular formula C166H193B3Br4ClN25O26 and a molecular weight of 3342.02 g/mol. Its IUPAC name is 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid.

Molecular Properties

Compound Name6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid
PubChem CID165071444
Molecular FormulaC166H193B3Br4ClN25O26
Molecular Weight3342.02 g/mol
Exact Mass3336.12
IUPAC Name6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(n3ccc(Cc4ccccc4)c3[nH]c2=O)C1.CC1(C)COB(B2OCC(C)(C)CO2)OC1.COc1ccc(CCl)cc1.COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(-n4c(=O)c5c(n6ncc(Cc7ccccc7)c46)CN(C(=O)OC(C)(C)C)CC5)cc32)cc1.COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(B(O)O)cc32)cc1.COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(Br)cc32)cc1.COc1ccc(Cn2nc(N)c3ccc(Br)cc32)cc1.COc1ccc(Cn2nc(NC(=O)OC(C)(C)C)c3ccc(Br)cc32)cc1.Nc1n[nH]c2cc(Br)ccc12
InChIInChI=1S/C42H47N7O6.C22H25N3O3.C21H26BN3O5.C21H24BrN3O3.C20H22BrN3O3.C15H14BrN3O.C10H20B2O4.C8H9ClO.C7H6BrN3/c1-41(2,3)54-39(51)45(7)36-32-19-16-30(23-34(32)47(44-36)25-28-14-17-31(53-8)18-15-28)48-37-29(22-27-12-10-9-11-13-27)24-43-49(37)35-26-46(21-20-33(35)38(48)50)40(52)55-42(4,5)6;1-22(2,3)28-21(27)24-11-10-17-18(14-24)25-12-9-16(19(25)23-20(17)26)13-15-7-5-4-6-8-15;1-21(2,3)30-20(26)24(4)19-17-11-8-15(22(27)28)12-18(17)25(23-19)13-14-6-9-16(29-5)10-7-14;1-21(2,3)28-20(26)24(4)19-17-11-8-15(22)12-18(17)25(23-19)13-14-6-9-16(27-5)10-7-14;1-20(2,3)27-19(25)22-18-16-10-7-14(21)11-17(16)24(23-18)12-13-5-8-15(26-4)9-6-13;1-20-12-5-2-10(3-6-12)9-19-14-8-11(16)4-7-13(14)15(17)18-19;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;1-10-8-4-2-7(6-9)3-5-8;8-4-1-2-5-6(3-4)10-11-7(5)9/h9-19,23-24H,20-22,25-26H2,1-8H3;4-9,12H,10-11,13-14H2,1-3H3,(H,23,26);6-12,27-28H,13H2,1-5H3;6-12H,13H2,1-5H3;5-11H,12H2,1-4H3,(H,22,23,25);2-8H,9H2,1H3,(H2,17,18);5-8H2,1-4H3;2-5H,6H2,1H3;1-3H,(H3,9,10,11)
InChIKeySVIYQBNTNSPFGR-UHFFFAOYSA-N
XLogP32.20
TPSA565.18 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds28
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003342.02
LogP ≤ 532.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-N,2-bis[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinolin-4-amine;7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]quinoline;7-bromo-1,5-dihydropyrazolo[4,5-c]quinolin-4-one;7-bromo-2-[(4-methoxyphenyl)methyl]-5H-pyrazolo[4,3-c]quinolin-4-one;bis(7-bromo-1H-pyrazolo[4,5-c]quinolin-4-amine);tert-butyl N-[2-(4-amino-7-bromopyrazolo[4,3-c]quinolin-2-yl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;5-methyl-1-(oxan-2-yl)pyrazole
CID 161483264

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid?
The IUPAC name of 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid (CID 165071444) is 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid.
What is the SMILES notation for 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid?
The canonical SMILES for 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid is CC(C)(C)OC(=O)N1CCc2c(n3ccc(Cc4ccccc4)c3[nH]c2=O)C1.CC1(C)COB(B2OCC(C)(C)CO2)OC1.COc1ccc(CCl)cc1.COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(-n4c(=O)c5c(n6ncc(Cc7ccccc7)c46)CN(C(=O)OC(C)(C)C)CC5)cc32)cc1.COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(B(O)O)cc32)cc1.COc1ccc(Cn2nc(N(C)C(=O)OC(C)(C)C)c3ccc(Br)cc32)cc1.COc1ccc(Cn2nc(N)c3ccc(Br)cc32)cc1.COc1ccc(Cn2nc(NC(=O)OC(C)(C)C)c3ccc(Br)cc32)cc1.Nc1n[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid?
The InChIKey is SVIYQBNTNSPFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O6.C22H25N3O3.C21H26BN3O5.C21H24BrN3O3.C20H22BrN3O3.C15H14BrN3O.C10H20B2O4.C8H9ClO.C7H6BrN3/c1-41(2,3)54-39(51)45(7)36-32-19-16-30(23-34(32)47(44-36)25-28-14-17-31(53-8)18-15-28)48-37-29(22-27-12-10-9-11-13-27)24-43-49(37)35-26-46(21-20-33(35)38(48)50)40(52)55-42(4,5)6;1-22(2,3)28-21(27)24-11-10-17-18(14-24)25-12-9-16(19(25)23-20(17)26)13-15-7-5-4-6-8-15;1-21(2,3)30-20(26)24(4)19-17-11-8-15(22(27)28)12-18(17)25(23-19)13-14-6-9-16(29-5)10-7-14;1-21(2,3)28-20(26)24(4)19-17-11-8-15(22)12-18(17)25(23-19)13-14-6-9-16(27-5)10-7-14;1-20(2,3)27-19(25)22-18-16-10-7-14(21)11-17(16)24(23-18)12-13-5-8-15(26-4)9-6-13;1-20-12-5-2-10(3-6-12)9-19-14-8-11(16)4-7-13(14)15(17)18-19;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;1-10-8-4-2-7(6-9)3-5-8;8-4-1-2-5-6(3-4)10-11-7(5)9/h9-19,23-24H,20-22,25-26H2,1-8H3;4-9,12H,10-11,13-14H2,1-3H3,(H,23,26);6-12,27-28H,13H2,1-5H3;6-12H,13H2,1-5H3;5-11H,12H2,1-4H3,(H,22,23,25);2-8H,9H2,1H3,(H2,17,18);5-8H2,1-4H3;2-5H,6H2,1H3;1-3H,(H3,9,10,11).
What are the key properties of 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid?
6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid has a molecular weight of 3342.02 g/mol, XLogP of 32.20, 28 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indazol-3-amine;6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-amine;tert-butyl 5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-8-oxo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]carbamate;tert-butyl N-[6-bromo-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-methylcarbamate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;[1-[(4-methoxyphenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazol-6-yl]boronic acid is sourced from PubChem (CID 165071444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).