3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

C114H91F7N30O2 — CID 160619846

About 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 160619846) has the molecular formula C114H91F7N30O2 and a molecular weight of 2046.18 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 160619846
• Molecular Formula: C114H91F7N30O2
• Molecular Weight: 2046.18 g/mol
• Exact Mass: 2044.78
• IUPAC Name: 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: CC(C)(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1.CN1CCN(Cc2cc(F)cc(-c3cccc4[nH]c(-c5[nH]nc6ncc(-c7cccnc7)cc56)nc34)c2)CC1.CN1CCN(c2cc(F)cc(-c3cccc4[nH]c(-c5[nH]nc6ncc(-c7cccnc7)cc56)nc34)c2)CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1)C(F)(F)F
• InChI: InChI=1S/C30H27FN8.C29H25FN8.C29H24FN7O.C26H15F4N7O/c1-38-8-10-39(11-9-38)18-19-12-21(14-23(31)13-19)24-5-2-6-26-27(24)35-30(34-26)28-25-15-22(17-33-29(25)37-36-28)20-4-3-7-32-16-20;1-37-8-10-38(11-9-37)22-13-19(12-21(30)15-22)23-5-2-6-25-26(23)34-29(33-25)27-24-14-20(17-32-28(24)36-35-27)18-4-3-7-31-16-18;1-29(2,3)28(38)33-20-11-17(13-31-15-20)18-12-22-25(36-37-26(22)32-14-18)27-34-23-9-5-8-21(24(23)35-27)16-6-4-7-19(30)10-16;27-16-4-1-3-13(7-16)18-5-2-6-20-21(18)35-24(34-20)22-19-9-15(11-32-23(19)37-36-22)14-8-17(12-31-10-14)33-25(38)26(28,29)30/h2-7,12-17H,8-11,18H2,1H3,(H,34,35)(H,33,36,37);2-7,12-17H,8-11H2,1H3,(H,33,34)(H,32,35,36);4-15H,1-3H3,(H,33,38)(H,34,35)(H,32,36,37);1-12H,(H,33,38)(H,34,35)(H,32,36,37)
• InChIKey: RGOKKPMLDOSWEW-UHFFFAOYSA-N
• XLogP: 22.46
• TPSA: 403.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.18
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The IUPAC name of 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 160619846) is 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

What is the SMILES notation for 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The canonical SMILES for 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is CC(C)(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1.CN1CCN(Cc2cc(F)cc(-c3cccc4[nH]c(-c5[nH]nc6ncc(-c7cccnc7)cc56)nc34)c2)CC1.CN1CCN(c2cc(F)cc(-c3cccc4[nH]c(-c5[nH]nc6ncc(-c7cccnc7)cc56)nc34)c2)CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1)C(F)(F)F.

What is the InChIKey of 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The InChIKey is RGOKKPMLDOSWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8.C29H25FN8.C29H24FN7O.C26H15F4N7O/c1-38-8-10-39(11-9-38)18-19-12-21(14-23(31)13-19)24-5-2-6-26-27(24)35-30(34-26)28-25-15-22(17-33-29(25)37-36-28)20-4-3-7-32-16-20;1-37-8-10-38(11-9-37)22-13-19(12-21(30)15-22)23-5-2-6-25-26(23)34-29(33-25)27-24-14-20(17-32-28(24)36-35-27)18-4-3-7-31-16-18;1-29(2,3)28(38)33-20-11-17(13-31-15-20)18-12-22-25(36-37-26(22)32-14-18)27-34-23-9-5-8-21(24(23)35-27)16-6-4-7-19(30)10-16;27-16-4-1-3-13(7-16)18-5-2-6-20-21(18)35-24(34-20)22-19-9-15(11-32-23(19)37-36-22)14-8-17(12-31-10-14)33-25(38)26(28,29)30/h2-7,12-17H,8-11,18H2,1H3,(H,34,35)(H,33,36,37);2-7,12-17H,8-11H2,1H3,(H,33,34)(H,32,35,36);4-15H,1-3H3,(H,33,38)(H,34,35)(H,32,36,37);1-12H,(H,33,38)(H,34,35)(H,32,36,37).

What are the key properties of 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 2046.18 g/mol, XLogP of 22.46, 17 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;2,2,2-trifluoro-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 160619846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).