sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride

C121H152BBr2Cl2N26NaO24S — CID 162110857

About sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride

sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride (PubChem CID 162110857) has the molecular formula C121H152BBr2Cl2N26NaO24S and a molecular weight of 2651.29 g/mol. Its IUPAC name is sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride.

Molecular Properties

• Compound Name: sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride
• PubChem CID: 162110857
• Molecular Formula: C121H152BBr2Cl2N26NaO24S
• Molecular Weight: 2651.29 g/mol
• Exact Mass: 2646.89
• IUPAC Name: sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride
• SMILES: CC(=O)c1nn(CC(=O)O)c2c(CN(C)C)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(CN(C)C)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(CO)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(CO)cc(Br)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(COS(C)(=O)=O)cc(-c3cnc(C)nc3)cc12.CNC.Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1.Cc1ncc(B(O)O)cn1.Cl.Cl.[Na+].[OH-]
• InChI: InChI=1S/C23H29N5O3.C22H26N4O6S.C21H24N4O4.C19H21N5O3.C16H19BrN2O4.C13H16BrN3O.C5H7BN2O2.C2H7N.2ClH.Na.H2O/c1-14(29)21-19-9-16(18-10-24-15(2)25-11-18)8-17(12-27(6)7)22(19)28(26-21)13-20(30)31-23(3,4)5;1-13(27)20-18-8-15(17-9-23-14(2)24-10-17)7-16(12-31-33(6,29)30)21(18)26(25-20)11-19(28)32-22(3,4)5;1-12(27)19-17-7-14(16-8-22-13(2)23-9-16)6-15(11-26)20(17)25(24-19)10-18(28)29-21(3,4)5;1-11(25)18-16-6-13(15-7-20-12(2)21-8-15)5-14(9-23(3)4)19(16)24(22-18)10-17(26)27;1-9(21)14-12-6-11(17)5-10(8-20)15(12)19(18-14)7-13(22)23-16(2,3)4;1-7-3-4-10(14)16-11(7)17-12(18)8-5-13(2)6-9(13)15-8;1-4-7-2-5(3-8-4)6(9)10;1-3-2;;;;/h8-11H,12-13H2,1-7H3;7-10H,11-12H2,1-6H3;6-9,26H,10-11H2,1-5H3;5-8H,9-10H2,1-4H3,(H,26,27);5-6,20H,7-8H2,1-4H3;3-4,8-9,15H,5-6H2,1-2H3,(H,16,17,18);2-3,9-10H,1H3;3H,1-2H3;2*1H;;1H2/q;;;;;;;;;;+1;/p-1/t;;;;;8-,9+,13-;;;;;;/m.....0....../s1
• InChIKey: IXFRNSGWAIUGJY-QONKTHFOSA-M
• XLogP: 12.26
• TPSA: 672.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 48
• Rotatable Bonds: 31
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2651.29
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride?

The IUPAC name of sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride (CID 162110857) is sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride.

What is the SMILES notation for sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride?

The canonical SMILES for sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride is CC(=O)c1nn(CC(=O)O)c2c(CN(C)C)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(CN(C)C)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(CO)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(CO)cc(Br)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(COS(C)(=O)=O)cc(-c3cnc(C)nc3)cc12.CNC.Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1.Cc1ncc(B(O)O)cn1.Cl.Cl.[Na+].[OH-].

What is the InChIKey of sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride?

The InChIKey is IXFRNSGWAIUGJY-QONKTHFOSA-M. The full InChI is InChI=1S/C23H29N5O3.C22H26N4O6S.C21H24N4O4.C19H21N5O3.C16H19BrN2O4.C13H16BrN3O.C5H7BN2O2.C2H7N.2ClH.Na.H2O/c1-14(29)21-19-9-16(18-10-24-15(2)25-11-18)8-17(12-27(6)7)22(19)28(26-21)13-20(30)31-23(3,4)5;1-13(27)20-18-8-15(17-9-23-14(2)24-10-17)7-16(12-31-33(6,29)30)21(18)26(25-20)11-19(28)32-22(3,4)5;1-12(27)19-17-7-14(16-8-22-13(2)23-9-16)6-15(11-26)20(17)25(24-19)10-18(28)29-21(3,4)5;1-11(25)18-16-6-13(15-7-20-12(2)21-8-15)5-14(9-23(3)4)19(16)24(22-18)10-17(26)27;1-9(21)14-12-6-11(17)5-10(8-20)15(12)19(18-14)7-13(22)23-16(2,3)4;1-7-3-4-10(14)16-11(7)17-12(18)8-5-13(2)6-9(13)15-8;1-4-7-2-5(3-8-4)6(9)10;1-3-2;;;;/h8-11H,12-13H2,1-7H3;7-10H,11-12H2,1-6H3;6-9,26H,10-11H2,1-5H3;5-8H,9-10H2,1-4H3,(H,26,27);5-6,20H,7-8H2,1-4H3;3-4,8-9,15H,5-6H2,1-2H3,(H,16,17,18);2-3,9-10H,1H3;3H,1-2H3;2*1H;;1H2/q;;;;;;;;;;+1;/p-1/t;;;;;8-,9+,13-;;;;;;/m.....0....../s1.

What are the key properties of sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride?

sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride has a molecular weight of 2651.29 g/mol, XLogP of 12.26, 31 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(hydroxymethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(methylsulfonyloxymethyl)indazol-1-yl]acetate;N-methylmethanamine;(2-methylpyrimidin-5-yl)boronic acid;hydroxide;dihydrochloride is sourced from PubChem (CID 162110857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).