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

C113H108F10N28O15S3 — CID 157378257

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-(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-(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 157378257) has the molecular formula C113H108F10N28O15S3 and a molecular weight of 2384.47 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-(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-(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: 157378257
• Molecular Formula: C113H108F10N28O15S3
• Molecular Weight: 2384.47 g/mol
• Exact Mass: 2382.76
• 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-(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: 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/C23H24F2N6O2.C23H21F2N5O4S.C23H21F2N5O2.C22H20F2N6O4S.C22H22F2N6O3S/c1-33-22-18(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/h8-14,32H,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: BKOLLHNCHGNIMM-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 454.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2384.47
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 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-(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 157378257) 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-(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-(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-(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 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-(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 BKOLLHNCHGNIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2.C23H21F2N5O4S.C23H21F2N5O2.C22H20F2N6O4S.C22H22F2N6O3S/c1-33-22-18(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/h8-14,32H,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-(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-(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 2384.47 g/mol, XLogP of 17.05, 22 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 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 157378257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).