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-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;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

C100H93F8N13O9S4 — CID 159103727

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-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;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

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-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;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 (PubChem CID 159103727) has the molecular formula C100H93F8N13O9S4 and a molecular weight of 1901.18 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-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;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.

Molecular Properties

• Compound Name: 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-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;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
• PubChem CID: 159103727
• Molecular Formula: C100H93F8N13O9S4
• Molecular Weight: 1901.18 g/mol
• Exact Mass: 1899.60
• IUPAC Name: 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-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;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
• SMILES: 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
• InChI: InChI=1S/C26H25F2N3O2S.C25H24F2N4O2S.C25H23F2N3O2S.C24H21F2N3O3S/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(31-10-8-30(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(29-7-9-30-10-8-29)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/h3-7,12-16H,8-11H2,1-2H3,(H,29,30);3-7,12-15H,8-11H2,1-2H3,(H,28,29);5-9,12-15H,2-4,10-11H2,1H3,(H,28,29);2-6,11-14H,7-10H2,1H3,(H,27,28)
• InChIKey: KDPORCVZYMAUHK-UHFFFAOYSA-N
• XLogP: 25.16
• TPSA: 213.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1901.18
LogP ≤ 5	25.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-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;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?

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-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;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 159103727) 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-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;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.

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-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;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?

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-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;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 is 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-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;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?

The InChIKey is KDPORCVZYMAUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2S.C25H24F2N4O2S.C25H23F2N3O2S.C24H21F2N3O3S/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(31-10-8-30(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(29-7-9-30-10-8-29)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/h3-7,12-16H,8-11H2,1-2H3,(H,29,30);3-7,12-15H,8-11H2,1-2H3,(H,28,29);5-9,12-15H,2-4,10-11H2,1H3,(H,28,29);2-6,11-14H,7-10H2,1H3,(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-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;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?

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-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;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 has a molecular weight of 1901.18 g/mol, XLogP of 25.16, 16 rotatable bonds, 4 hydrogen bond donors, and 22 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-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;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 is sourced from PubChem (CID 159103727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).