3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine

C173H159F14N23O16S7 — CID 159164900

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)s1)N1CCN(C)CC1.CC(c1ccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)s1)N1CCOCC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCCC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCN(C)CC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCOCC1.CC1CCN(C(C)c2ccc(-c3cnc4[nH]cc(-c5cccc6c5OC(F)(F)O6)c4c3)s2)CC1
InChIInChI=1S/C26H25F2N3O2S.2C25H24F2N4O2S.C25H23F2N3O2S.2C24H21F2N3O3S.C24H21F2N3O2S/c1-15-8-10-31(11-9-15)16(2)22-6-7-23(34-22)17-12-19-20(14-30-25(19)29-13-17)18-4-3-5-21-24(18)33-26(27,28)32-21;1-15(31-9-7-30(2)8-10-31)22-5-6-23(34-22)17-11-18-19(14-29-24(18)28-13-17)16-3-4-20-21(12-16)33-25(26,27)32-20;1-15(31-10-8-30(2)9-11-31)21-6-7-22(34-21)16-12-18-19(14-29-24(18)28-13-16)17-4-3-5-20-23(17)33-25(26,27)32-20;1-15(30-10-3-2-4-11-30)21-8-9-22(33-21)16-12-18-19(14-29-24(18)28-13-16)17-6-5-7-20-23(17)32-25(26,27)31-20;1-14(29-6-8-30-9-7-29)21-4-5-22(33-21)16-10-17-18(13-28-23(17)27-12-16)15-2-3-19-20(11-15)32-24(25,26)31-19;1-14(29-7-9-30-10-8-29)20-5-6-21(33-20)15-11-17-18(13-28-23(17)27-12-15)16-3-2-4-19-22(16)32-24(25,26)31-19;1-14(29-9-2-3-10-29)20-7-8-21(32-20)15-11-17-18(13-28-23(17)27-12-15)16-5-4-6-19-22(16)31-24(25,26)30-19/h3-7,12-16H,8-11H2,1-2H3,(H,29,30);3-6,11-15H,7-10H2,1-2H3,(H,28,29);3-7,12-15H,8-11H2,1-2H3,(H,28,29);5-9,12-15H,2-4,10-11H2,1H3,(H,28,29);2-5,10-14H,6-9H2,1H3,(H,27,28);2-6,11-14H,7-10H2,1H3,(H,27,28);4-8,11-14H,2-3,9-10H2,1H3,(H,27,28)
InChIKeyKKYGUVHYCUNEPW-UHFFFAOYSA-N
MW3306.76 g/mol
LogP42.86
Rot. Bonds28

About 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (PubChem CID 159164900) has the molecular formula C173H159F14N23O16S7 and a molecular weight of 3306.76 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
PubChem CID159164900
Molecular FormulaC173H159F14N23O16S7
Molecular Weight3306.76 g/mol
Exact Mass3304.02
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)s1)N1CCN(C)CC1.CC(c1ccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)s1)N1CCOCC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCCC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCN(C)CC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCOCC1.CC1CCN(C(C)c2ccc(-c3cnc4[nH]cc(-c5cccc6c5OC(F)(F)O6)c4c3)s2)CC1
InChIInChI=1S/C26H25F2N3O2S.2C25H24F2N4O2S.C25H23F2N3O2S.2C24H21F2N3O3S.C24H21F2N3O2S/c1-15-8-10-31(11-9-15)16(2)22-6-7-23(34-22)17-12-19-20(14-30-25(19)29-13-17)18-4-3-5-21-24(18)33-26(27,28)32-21;1-15(31-9-7-30(2)8-10-31)22-5-6-23(34-22)17-11-18-19(14-29-24(18)28-13-17)16-3-4-20-21(12-16)33-25(26,27)32-20;1-15(31-10-8-30(2)9-11-31)21-6-7-22(34-21)16-12-18-19(14-29-24(18)28-13-16)17-4-3-5-20-23(17)33-25(26,27)32-20;1-15(30-10-3-2-4-11-30)21-8-9-22(33-21)16-12-18-19(14-29-24(18)28-13-16)17-6-5-7-20-23(17)32-25(26,27)31-20;1-14(29-6-8-30-9-7-29)21-4-5-22(33-21)16-10-17-18(13-28-23(17)27-12-16)15-2-3-19-20(11-15)32-24(25,26)31-19;1-14(29-7-9-30-10-8-29)20-5-6-21(33-20)15-11-17-18(13-28-23(17)27-12-15)16-3-2-4-19-22(16)32-24(25,26)31-19;1-14(29-9-2-3-10-29)20-7-8-21(32-20)15-11-17-18(13-28-23(17)27-12-15)16-5-4-6-19-22(16)31-24(25,26)30-19/h3-7,12-16H,8-11H2,1-2H3,(H,29,30);3-6,11-15H,7-10H2,1-2H3,(H,28,29);3-7,12-15H,8-11H2,1-2H3,(H,28,29);5-9,12-15H,2-4,10-11H2,1H3,(H,28,29);2-5,10-14H,6-9H2,1H3,(H,27,28);2-6,11-14H,7-10H2,1H3,(H,27,28);4-8,11-14H,2-3,9-10H2,1H3,(H,27,28)
InChIKeyKKYGUVHYCUNEPW-UHFFFAOYSA-N
XLogP42.86
TPSA377.60 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds28
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003306.76
LogP ≤ 542.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Analyze 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine with MolForge

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Related Compounds

4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
CID 76282918
4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
CID 90221111
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90226120
4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
CID 90226125
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90226138
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90226143
4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
CID 90226145
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[2,2-difluoro-7-[5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
CID 134250269
4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2,2-difluoro-7-[5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
CID 134443558
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[2,2-difluoro-7-[5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
CID 134443574
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-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol;2-[4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol
CID 157223539
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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 157470313

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (CID 159164900) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is CC(c1ccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)s1)N1CCN(C)CC1.CC(c1ccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)s1)N1CCOCC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCCC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCN(C)CC1.CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCOCC1.CC1CCN(C(C)c2ccc(-c3cnc4[nH]cc(-c5cccc6c5OC(F)(F)O6)c4c3)s2)CC1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The InChIKey is KKYGUVHYCUNEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2S.2C25H24F2N4O2S.C25H23F2N3O2S.2C24H21F2N3O3S.C24H21F2N3O2S/c1-15-8-10-31(11-9-15)16(2)22-6-7-23(34-22)17-12-19-20(14-30-25(19)29-13-17)18-4-3-5-21-24(18)33-26(27,28)32-21;1-15(31-9-7-30(2)8-10-31)22-5-6-23(34-22)17-11-18-19(14-29-24(18)28-13-17)16-3-4-20-21(12-16)33-25(26,27)32-20;1-15(31-10-8-30(2)9-11-31)21-6-7-22(34-21)16-12-18-19(14-29-24(18)28-13-16)17-4-3-5-20-23(17)33-25(26,27)32-20;1-15(30-10-3-2-4-11-30)21-8-9-22(33-21)16-12-18-19(14-29-24(18)28-13-16)17-6-5-7-20-23(17)32-25(26,27)31-20;1-14(29-6-8-30-9-7-29)21-4-5-22(33-21)16-10-17-18(13-28-23(17)27-12-16)15-2-3-19-20(11-15)32-24(25,26)31-19;1-14(29-7-9-30-10-8-29)20-5-6-21(33-20)15-11-17-18(13-28-23(17)27-12-15)16-3-2-4-19-22(16)32-24(25,26)31-19;1-14(29-9-2-3-10-29)20-7-8-21(32-20)15-11-17-18(13-28-23(17)27-12-15)16-5-4-6-19-22(16)31-24(25,26)30-19/h3-7,12-16H,8-11H2,1-2H3,(H,29,30);3-6,11-15H,7-10H2,1-2H3,(H,28,29);3-7,12-15H,8-11H2,1-2H3,(H,28,29);5-9,12-15H,2-4,10-11H2,1H3,(H,28,29);2-5,10-14H,6-9H2,1H3,(H,27,28);2-6,11-14H,7-10H2,1H3,(H,27,28);4-8,11-14H,2-3,9-10H2,1H3,(H,27,28).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine has a molecular weight of 3306.76 g/mol, XLogP of 42.86, 28 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine;4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is sourced from PubChem (CID 159164900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).