tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid

C50H50BBrN12O8 — CID 159627263

About tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid

tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid (PubChem CID 159627263) has the molecular formula C50H50BBrN12O8 and a molecular weight of 1037.74 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid
• PubChem CID: 159627263
• Molecular Formula: C50H50BBrN12O8
• Molecular Weight: 1037.74 g/mol
• Exact Mass: 1036.32
• IUPAC Name: tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid
• SMILES: COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cccnc5)cc34)nc12.COCc1cccc2c1nc(-c1nn(C(=O)OC(C)(C)C)c3ncc(Br)cc13)n2C(=O)OC(C)(C)C.OB(O)c1cccnc1
• InChI: InChI=1S/C25H28BrN5O5.C20H16N6O.C5H6BNO2/c1-24(2,3)35-22(32)30-17-10-8-9-14(13-34-7)18(17)28-21(30)19-16-11-15(26)12-27-20(16)31(29-19)23(33)36-25(4,5)6;1-27-11-13-4-2-6-16-17(13)24-20(23-16)18-15-8-14(10-22-19(15)26-25-18)12-5-3-7-21-9-12;8-6(9)5-2-1-3-7-4-5/h8-12H,13H2,1-7H3;2-10H,11H2,1H3,(H,23,24)(H,22,25,26);1-4,8-9H
• InChIKey: MOQTXFDXTBSURZ-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 256.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.74
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid?

The IUPAC name of tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid (CID 159627263) is tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid.

What is the SMILES notation for tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid?

The canonical SMILES for tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cccnc5)cc34)nc12.COCc1cccc2c1nc(-c1nn(C(=O)OC(C)(C)C)c3ncc(Br)cc13)n2C(=O)OC(C)(C)C.OB(O)c1cccnc1.

What is the InChIKey of tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid?

The InChIKey is MOQTXFDXTBSURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O5.C20H16N6O.C5H6BNO2/c1-24(2,3)35-22(32)30-17-10-8-9-14(13-34-7)18(17)28-21(30)19-16-11-15(26)12-27-20(16)31(29-19)23(33)36-25(4,5)6;1-27-11-13-4-2-6-16-17(13)24-20(23-16)18-15-8-14(10-22-19(15)26-25-18)12-5-3-7-21-9-12;8-6(9)5-2-1-3-7-4-5/h8-12H,13H2,1-7H3;2-10H,11H2,1H3,(H,23,24)(H,22,25,26);1-4,8-9H.

What are the key properties of tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid?

tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid has a molecular weight of 1037.74 g/mol, XLogP of 8.39, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-3-[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]pyrazolo[5,4-b]pyridine-1-carboxylate;3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;pyridin-3-ylboronic acid is sourced from PubChem (CID 159627263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).