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

C26H25F2N3O2S — CID 90226120

About 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-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226120) has the molecular formula C26H25F2N3O2S and a molecular weight of 481.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90226120
• Molecular Formula: C26H25F2N3O2S
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.16
• IUPAC Name: 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
• SMILES: CC1CCN(C(C)c2ccc(-c3cnc4[nH]cc(-c5cccc6c5OC(F)(F)O6)c4c3)s2)CC1
• InChI: InChI=1S/C26H25F2N3O2S/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/h3-7,12-16H,8-11H2,1-2H3,(H,29,30)
• InChIKey: RCVCMGSZNDWUML-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is RCVCMGSZNDWUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2S/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/h3-7,12-16H,8-11H2,1-2H3,(H,29,30).

What are the key properties of 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-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 481.57 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).