3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(4-methylpiperazin-1-yl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine;2-[4-[1-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol;[2,4-difluoro-6-[5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol
C116H118F10N28O15S4 — CID 158054134
Data last refreshed: (MolForge compound catalog, from PubChem)
About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(4-methylpiperazin-1-yl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine;2-[4-[1-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol;[2,4-difluoro-6-[5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(4-methylpiperazin-1-yl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine;2-[4-[1-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol;[2,4-difluoro-6-[5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol (PubChem CID 158054134) has the molecular formula C116H118F10N28O15S4 and a molecular weight of 2462.65 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(4-methylpiperazin-1-yl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine;2-[4-[1-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol;[2,4-difluoro-6-[5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol.
Molecular Properties
| Compound Name | 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(4-methylpiperazin-1-yl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine;2-[4-[1-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol;[2,4-difluoro-6-[5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol |
|---|---|
| PubChem CID | 158054134 |
| Molecular Formula | C116H118F10N28O15S4 |
| Molecular Weight | 2462.65 g/mol |
| Exact Mass | 2460.81 |
| IUPAC Name | 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(4-methylpiperazin-1-yl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine;2-[4-[1-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol;[2,4-difluoro-6-[5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol |
| SMILES | CCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(F)cc(F)c5CO)c4c3)cn2)CC1.CCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(F)cc(F)c5OC)c4c3)cn2)CC1.CN1CCN(S(=O)(=O)n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-n3cc(N4CCN(CCO)CC4)cn3)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-n3cc(N4CCN(S(C)(=O)=O)CC4)cn3)cc12 |
| InChI | InChI=1S/C25H27F2N5O3S.C24H25F2N5O3S.C23H24F2N6O2.C22H20F2N6O4S.C22H22F2N6O3S/c1-2-7-36(34,35)31-5-3-19(4-6-31)32-14-17(12-30-32)16-8-21-22(13-29-25(21)28-11-16)20-9-18(26)10-24(27)23(20)15-33;1-3-35(32,33)30-6-4-18(5-7-30)31-14-16(12-29-31)15-8-20-21(13-28-24(20)27-11-15)19-9-17(25)10-22(26)23(19)34-2;1-33-22-18(8-15(24)9-21(22)25)20-13-27-23-19(20)10-16(11-26-23)31-14-17(12-28-31)30-4-2-29(3-5-30)6-7-32;1-28-4-6-29(7-5-28)35(31,32)30-13-16(11-27-30)15-8-17-18(12-26-21(17)25-10-15)14-2-3-19-20(9-14)34-22(23,24)33-19;1-33-21-17(7-14(23)8-20(21)24)19-12-26-22-18(19)9-15(10-25-22)30-13-16(11-27-30)28-3-5-29(6-4-28)34(2,31)32/h8-14,19,33H,2-7,15H2,1H3,(H,28,29);8-14,18H,3-7H2,1-2H3,(H,27,28);8-14,32H,2-7H2,1H3,(H,26,27);2-3,8-13H,4-7H2,1H3,(H,25,26);7-13H,3-6H2,1-2H3,(H,25,26) |
| InChIKey | FJVKGBQHVQQQKG-UHFFFAOYSA-N |
| XLogP | 16.96 |
| TPSA | 481.59 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 173 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2462.65 |
| LogP ≤ 5 | 16.96 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 34 |
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Sources
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