3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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
C137H131F12N33O19S4 — CID 159827524
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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
SMILESCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.CN1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)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.CS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C24H23F2N5O4S.C23H24F2N6O2.C23H21F2N5O4S.C23H21F2N5O2.C22H20F2N6O4S.C22H22F2N6O3S/c1-2-36(32,33)30-7-5-18(6-8-30)31-14-17(12-29-31)16-9-19-20(13-28-23(19)27-11-16)15-3-4-21-22(10-15)35-24(25,26)34-21;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;1-35(31,32)29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)34-23(24,25)33-20;1-29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)32-23(24,25)31-20;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/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28);8-14,32H,2-7H2,1H3,(H,26,27);2-3,8-13,17H,4-7H2,1H3,(H,26,27);2-3,8-13,17H,4-7H2,1H3,(H,26,27);2-3,8-13H,4-7H2,1H3,(H,25,26);7-13H,3-6H2,1-2H3,(H,25,26)
InChIKeyNNAOLNMWEOZPDP-UHFFFAOYSA-N
MW2900.01 g/mol
LogP21.45
Rot. Bonds27
About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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 (PubChem CID 159827524) has the molecular formula C137H131F12N33O19S4 and a molecular weight of 2900.01 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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.
Molecular Properties
| Compound Name | 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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 |
|---|---|
| PubChem CID | 159827524 |
| Molecular Formula | C137H131F12N33O19S4 |
| Molecular Weight | 2900.01 g/mol |
| Exact Mass | 2897.90 |
| IUPAC Name | 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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 |
| SMILES | CCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.CN1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)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.CS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1 |
| InChI | InChI=1S/C24H23F2N5O4S.C23H24F2N6O2.C23H21F2N5O4S.C23H21F2N5O2.C22H20F2N6O4S.C22H22F2N6O3S/c1-2-36(32,33)30-7-5-18(6-8-30)31-14-17(12-29-31)16-9-19-20(13-28-23(19)27-11-16)15-3-4-21-22(10-15)35-24(25,26)34-21;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;1-35(31,32)29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)34-23(24,25)33-20;1-29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)32-23(24,25)31-20;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/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28);8-14,32H,2-7H2,1H3,(H,26,27);2-3,8-13,17H,4-7H2,1H3,(H,26,27);2-3,8-13,17H,4-7H2,1H3,(H,26,27);2-3,8-13H,4-7H2,1H3,(H,25,26);7-13H,3-6H2,1-2H3,(H,25,26) |
| InChIKey | NNAOLNMWEOZPDP-UHFFFAOYSA-N |
| XLogP | 21.45 |
| TPSA | 557.25 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 205 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2900.01 |
| LogP ≤ 5 | 21.45 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 42 |
Frequently Asked Questions
What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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 (CID 159827524) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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 is CCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.CN1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)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.CS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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?
The InChIKey is NNAOLNMWEOZPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O4S.C23H24F2N6O2.C23H21F2N5O4S.C23H21F2N5O2.C22H20F2N6O4S.C22H22F2N6O3S/c1-2-36(32,33)30-7-5-18(6-8-30)31-14-17(12-29-31)16-9-19-20(13-28-23(19)27-11-16)15-3-4-21-22(10-15)35-24(25,26)34-21;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;1-35(31,32)29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)34-23(24,25)33-20;1-29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)32-23(24,25)31-20;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/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28);8-14,32H,2-7H2,1H3,(H,26,27);2-3,8-13,17H,4-7H2,1H3,(H,26,27);2-3,8-13,17H,4-7H2,1H3,(H,26,27);2-3,8-13H,4-7H2,1H3,(H,25,26);7-13H,3-6H2,1-2H3,(H,25,26).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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 has a molecular weight of 2900.01 g/mol, XLogP of 21.45, 27 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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 is sourced from PubChem (CID 159827524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159827524 — identifiers, structure, computed properties (public domain)
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