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]-1H-pyrazolo[5,4-c]pyridine;pyridin-3-ylboronic acid

C45H47BBrN11O8 — CID 160757167

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]-1H-pyrazolo[5,4-c]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]-1H-pyrazolo[5,4-c]pyridine;pyridin-3-ylboronic acid (PubChem CID 160757167) has the molecular formula C45H47BBrN11O8 and a molecular weight of 960.66 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]-1H-pyrazolo[5,4-c]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]-1H-pyrazolo[5,4-c]pyridine;pyridin-3-ylboronic acid
• PubChem CID: 160757167
• Molecular Formula: C45H47BBrN11O8
• Molecular Weight: 960.66 g/mol
• Exact Mass: 959.29
• 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]-1H-pyrazolo[5,4-c]pyridine;pyridin-3-ylboronic acid
• SMILES: COCc1cccc2[nH]c(-c3n[nH]c4cnccc34)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.C15H13N5O.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;1-21-8-9-3-2-4-11-13(9)18-15(17-11)14-10-5-6-16-7-12(10)19-20-14;8-6(9)5-2-1-3-7-4-5/h8-12H,13H2,1-7H3;2-7H,8H2,1H3,(H,17,18)(H,19,20);1-4,8-9H
• InChIKey: RXOVROZYWOIGLB-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 243.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.66
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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]-1H-pyrazolo[5,4-c]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]-1H-pyrazolo[5,4-c]pyridine;pyridin-3-ylboronic acid (CID 160757167) 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]-1H-pyrazolo[5,4-c]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]-1H-pyrazolo[5,4-c]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]-1H-pyrazolo[5,4-c]pyridine;pyridin-3-ylboronic acid is COCc1cccc2[nH]c(-c3n[nH]c4cnccc34)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]-1H-pyrazolo[5,4-c]pyridine;pyridin-3-ylboronic acid?

The InChIKey is RXOVROZYWOIGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O5.C15H13N5O.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;1-21-8-9-3-2-4-11-13(9)18-15(17-11)14-10-5-6-16-7-12(10)19-20-14;8-6(9)5-2-1-3-7-4-5/h8-12H,13H2,1-7H3;2-7H,8H2,1H3,(H,17,18)(H,19,20);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]-1H-pyrazolo[5,4-c]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]-1H-pyrazolo[5,4-c]pyridine;pyridin-3-ylboronic acid has a molecular weight of 960.66 g/mol, XLogP of 7.33, 7 rotatable bonds, 4 hydrogen bond donors, and 17 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]-1H-pyrazolo[5,4-c]pyridine;pyridin-3-ylboronic acid is sourced from PubChem (CID 160757167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).