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

C120H84F2N38 — CID 158423072

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCc1ccncc1-c1cnc2n[nH]c(-c3nc4c(-c5ccccn5)cccc4[nH]3)c2c1.FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccncc7)cccc6[nH]5)c4c3)c2)C1.Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.c1cc(-c2ccncc2)c2nc(-c3[nH]nc4ncc(-c5cncnc5)cc34)[nH]c2c1.c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cccnc6)cc45)nc23)nc1
InChIInChI=1S/C28H22F2N8.C24H17N7.C23H16N8.C23H15N7.C22H14N8/c29-28(30)6-9-38(16-28)15-17-10-19(13-32-12-17)20-11-22-25(36-37-26(22)33-14-20)27-34-23-3-1-2-21(24(23)35-27)18-4-7-31-8-5-18;1-14-8-10-25-13-18(14)15-11-17-22(30-31-23(17)27-12-15)24-28-20-7-4-5-16(21(20)29-24)19-6-2-3-9-26-19;24-15-8-13(10-25-12-15)14-9-17-21(30-31-22(17)27-11-14)23-28-19-6-3-4-16(20(19)29-23)18-5-1-2-7-26-18;1-2-10-25-18(7-1)16-6-3-8-19-20(16)28-23(27-19)21-17-11-15(13-26-22(17)30-29-21)14-5-4-9-24-12-14;1-2-16(13-4-6-23-7-5-13)19-18(3-1)27-22(28-19)20-17-8-14(11-26-21(17)30-29-20)15-9-24-12-25-10-15/h1-5,7-8,10-14H,6,9,15-16H2,(H,34,35)(H,33,36,37);2-13H,1H3,(H,28,29)(H,27,30,31);1-12H,24H2,(H,28,29)(H,27,30,31);1-13H,(H,27,28)(H,26,29,30);1-12H,(H,27,28)(H,26,29,30)
InChIKeyHASKPVKHUUMASK-UHFFFAOYSA-N
MW2096.25 g/mol
LogP23.25
Rot. Bonds17

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 158423072) has the molecular formula C120H84F2N38 and a molecular weight of 2096.25 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID158423072
Molecular FormulaC120H84F2N38
Molecular Weight2096.25 g/mol
Exact Mass2094.77
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCc1ccncc1-c1cnc2n[nH]c(-c3nc4c(-c5ccccn5)cccc4[nH]3)c2c1.FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccncc7)cccc6[nH]5)c4c3)c2)C1.Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.c1cc(-c2ccncc2)c2nc(-c3[nH]nc4ncc(-c5cncnc5)cc34)[nH]c2c1.c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cccnc6)cc45)nc23)nc1
InChIInChI=1S/C28H22F2N8.C24H17N7.C23H16N8.C23H15N7.C22H14N8/c29-28(30)6-9-38(16-28)15-17-10-19(13-32-12-17)20-11-22-25(36-37-26(22)33-14-20)27-34-23-3-1-2-21(24(23)35-27)18-4-7-31-8-5-18;1-14-8-10-25-13-18(14)15-11-17-22(30-31-23(17)27-12-15)24-28-20-7-4-5-16(21(20)29-24)19-6-2-3-9-26-19;24-15-8-13(10-25-12-15)14-9-17-21(30-31-22(17)27-11-14)23-28-19-6-3-4-16(20(19)29-23)18-5-1-2-7-26-18;1-2-10-25-18(7-1)16-6-3-8-19-20(16)28-23(27-19)21-17-11-15(13-26-22(17)30-29-21)14-5-4-9-24-12-14;1-2-16(13-4-6-23-7-5-13)19-18(3-1)27-22(28-19)20-17-8-14(11-26-21(17)30-29-20)15-9-24-12-25-10-15/h1-5,7-8,10-14H,6,9,15-16H2,(H,34,35)(H,33,36,37);2-13H,1H3,(H,28,29)(H,27,30,31);1-12H,24H2,(H,28,29)(H,27,30,31);1-13H,(H,27,28)(H,26,29,30);1-12H,(H,27,28)(H,26,29,30)
InChIKeyHASKPVKHUUMASK-UHFFFAOYSA-N
XLogP23.25
TPSA522.30 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms160
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002096.25
LogP ≤ 523.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine (CID 158423072) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine is Cc1ccncc1-c1cnc2n[nH]c(-c3nc4c(-c5ccccn5)cccc4[nH]3)c2c1.FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccncc7)cccc6[nH]5)c4c3)c2)C1.Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.c1cc(-c2ccncc2)c2nc(-c3[nH]nc4ncc(-c5cncnc5)cc34)[nH]c2c1.c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cccnc6)cc45)nc23)nc1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is HASKPVKHUUMASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N8.C24H17N7.C23H16N8.C23H15N7.C22H14N8/c29-28(30)6-9-38(16-28)15-17-10-19(13-32-12-17)20-11-22-25(36-37-26(22)33-14-20)27-34-23-3-1-2-21(24(23)35-27)18-4-7-31-8-5-18;1-14-8-10-25-13-18(14)15-11-17-22(30-31-23(17)27-12-15)24-28-20-7-4-5-16(21(20)29-24)19-6-2-3-9-26-19;24-15-8-13(10-25-12-15)14-9-17-21(30-31-22(17)27-11-14)23-28-19-6-3-4-16(20(19)29-23)18-5-1-2-7-26-18;1-2-10-25-18(7-1)16-6-3-8-19-20(16)28-23(27-19)21-17-11-15(13-26-22(17)30-29-21)14-5-4-9-24-12-14;1-2-16(13-4-6-23-7-5-13)19-18(3-1)27-22(28-19)20-17-8-14(11-26-21(17)30-29-20)15-9-24-12-25-10-15/h1-5,7-8,10-14H,6,9,15-16H2,(H,34,35)(H,33,36,37);2-13H,1H3,(H,28,29)(H,27,30,31);1-12H,24H2,(H,28,29)(H,27,30,31);1-13H,(H,27,28)(H,26,29,30);1-12H,(H,27,28)(H,26,29,30).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 2096.25 g/mol, XLogP of 23.25, 17 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-(4-methyl-3-pyridinyl)-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;5-pyridin-3-yl-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 158423072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).