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

C25H24F2N4O2S — CID 90226138

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-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226138) has the molecular formula C25H24F2N4O2S and a molecular weight of 482.56 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.

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
• PubChem CID: 90226138
• Molecular Formula: C25H24F2N4O2S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.16
• 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
• SMILES: CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCN(C)CC1
• InChI: InChI=1S/C25H24F2N4O2S/c1-15(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/h3-7,12-15H,8-11H2,1-2H3,(H,28,29)
• InChIKey: DGAQMEOUFVKHOW-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 53.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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?

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 (CID 90226138) 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.

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?

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 is CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCN(C)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?

The InChIKey is DGAQMEOUFVKHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2S/c1-15(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/h3-7,12-15H,8-11H2,1-2H3,(H,28,29).

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-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 482.56 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 90226138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).