5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
C119H100F2N40O4S2 — CID 161023881
Data last refreshed: (MolForge compound catalog, from PubChem)
About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 161023881) has the molecular formula C119H100F2N40O4S2 and a molecular weight of 2256.51 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-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-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide |
|---|---|
| PubChem CID | 161023881 |
| Molecular Formula | C119H100F2N40O4S2 |
| Molecular Weight | 2256.51 g/mol |
| Exact Mass | 2254.83 |
| IUPAC Name | 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide |
| SMILES | CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3c2)c1.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3c2)c1.FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5nc6ccncc6[nH]5)c4c3)c2)C1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5ccncc5[nH]4)c3c2)c1)C1CCCC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5ccncc5[nH]4)c3c2)c1)C1CCCCC1 |
| InChI | InChI=1S/C26H22N8OS.C24H18N8OS.C24H22N8O.C23H20N8O.C22H18F2N8/c1-14(2)5-22(35)30-18-6-16(8-27-10-18)17-7-19-24(33-34-25(19)29-9-17)26-31-21-12-28-11-20(23(21)32-26)15-3-4-36-13-15;1-2-20(33)28-16-5-14(7-25-9-16)15-6-17-22(31-32-23(17)27-8-15)24-29-19-11-26-10-18(21(19)30-24)13-3-4-34-12-13;33-24(14-4-2-1-3-5-14)28-17-8-15(10-26-12-17)16-9-18-21(31-32-22(18)27-11-16)23-29-19-6-7-25-13-20(19)30-23;32-23(13-3-1-2-4-13)27-16-7-14(9-25-11-16)15-8-17-20(30-31-21(17)26-10-15)22-28-18-5-6-24-12-19(18)29-22;23-22(24)2-4-32(12-22)11-13-5-14(8-26-7-13)15-6-16-19(30-31-20(16)27-9-15)21-28-17-1-3-25-10-18(17)29-21/h3-4,6-14H,5H2,1-2H3,(H,30,35)(H,31,32)(H,29,33,34);3-12H,2H2,1H3,(H,28,33)(H,29,30)(H,27,31,32);6-14H,1-5H2,(H,28,33)(H,29,30)(H,27,31,32);5-13H,1-4H2,(H,27,32)(H,28,29)(H,26,30,31);1,3,5-10H,2,4,11-12H2,(H,28,29)(H,27,30,31) |
| InChIKey | TYSQRHHEFVMQTF-UHFFFAOYSA-N |
| XLogP | 23.07 |
| TPSA | 599.79 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 167 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2256.51 |
| LogP ≤ 5 | 23.07 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 32 |
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Sources
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