5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

C125H119F2N45O2 — CID 159014617

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 159014617) has the molecular formula C125H119F2N45O2 and a molecular weight of 2321.64 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 159014617
• Molecular Formula: C125H119F2N45O2
• Molecular Weight: 2321.64 g/mol
• Exact Mass: 2320.06
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1.CN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(N)c6)cc45)nc23)CC1.Cc1cn(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)cn1.Cc1cn(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)nc23)cn1
• InChI: InChI=1S/C28H31N9O.C27H23F2N9.C26H27N9O.C23H23N9.C21H15N9/c1-17(2)11-24(38)31-20-12-18(14-29-16-20)19-13-21-25(34-35-27(21)30-15-19)28-32-22-5-4-6-23(26(22)33-28)37-9-7-36(3)8-10-37;1-16-12-38(15-32-16)22-4-2-3-21-24(22)34-26(33-21)23-20-8-19(11-31-25(20)36-35-23)18-7-17(9-30-10-18)13-37-6-5-27(28,29)14-37;1-3-22(36)29-18-11-16(13-27-15-18)17-12-19-23(32-33-25(19)28-14-17)26-30-20-5-4-6-21(24(20)31-26)35-9-7-34(2)8-10-35;1-31-5-7-32(8-6-31)19-4-2-3-18-21(19)28-23(27-18)20-17-10-15(12-26-22(17)30-29-20)14-9-16(24)13-25-11-14;1-12-9-30(11-25-12)17-4-2-3-16-19(17)27-21(26-16)18-15-5-13(8-24-20(15)29-28-18)14-6-22-10-23-7-14/h4-6,12-17H,7-11H2,1-3H3,(H,31,38)(H,32,33)(H,30,34,35);2-4,7-12,15H,5-6,13-14H2,1H3,(H,33,34)(H,31,35,36);4-6,11-15H,3,7-10H2,1-2H3,(H,29,36)(H,30,31)(H,28,32,33);2-4,9-13H,5-8,24H2,1H3,(H,27,28)(H,26,29,30);2-11H,1H3,(H,26,27)(H,24,28,29)
• InChIKey: JSXWINWKOCKPPV-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 571.13 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2321.64
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (CID 159014617) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1.CN1CCN(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(N)c6)cc45)nc23)CC1.Cc1cn(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)cn1.Cc1cn(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)nc23)cn1.

What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?

The InChIKey is JSXWINWKOCKPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O.C27H23F2N9.C26H27N9O.C23H23N9.C21H15N9/c1-17(2)11-24(38)31-20-12-18(14-29-16-20)19-13-21-25(34-35-27(21)30-15-19)28-32-22-5-4-6-23(26(22)33-28)37-9-7-36(3)8-10-37;1-16-12-38(15-32-16)22-4-2-3-21-24(22)34-26(33-21)23-20-8-19(11-31-25(20)36-35-23)18-7-17(9-30-10-18)13-37-6-5-27(28,29)14-37;1-3-22(36)29-18-11-16(13-27-15-18)17-12-19-23(32-33-25(19)28-14-17)26-30-20-5-4-6-21(24(20)31-26)35-9-7-34(2)8-10-35;1-31-5-7-32(8-6-31)19-4-2-3-18-21(19)28-23(27-18)20-17-10-15(12-26-22(17)30-29-20)14-9-16(24)13-25-11-14;1-12-9-30(11-25-12)17-4-2-3-16-19(17)27-21(26-16)18-15-5-13(8-24-20(15)29-28-18)14-6-22-10-23-7-14/h4-6,12-17H,7-11H2,1-3H3,(H,31,38)(H,32,33)(H,30,34,35);2-4,7-12,15H,5-6,13-14H2,1H3,(H,33,34)(H,31,35,36);4-6,11-15H,3,7-10H2,1-2H3,(H,29,36)(H,30,31)(H,28,32,33);2-4,9-13H,5-8,24H2,1H3,(H,27,28)(H,26,29,30);2-11H,1H3,(H,26,27)(H,24,28,29).

What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 2321.64 g/mol, XLogP of 19.21, 22 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 159014617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).