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

C47H38F4N6O4S2 — CID 134250269

About 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

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 (PubChem CID 134250269) has the molecular formula C47H38F4N6O4S2 and a molecular weight of 890.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 134250269
• Molecular Formula: C47H38F4N6O4S2
• Molecular Weight: 890.99 g/mol
• Exact Mass: 890.23
• IUPAC Name: 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
• SMILES: FC1(F)Oc2cccc(-c3cn(-c4ccc(-c5c[nH]c6ncc(-c7ccc(CN8CCCCC8)s7)cc56)c5c4OC(F)(F)O5)c4ncc(-c5ccc(CN6CCCC6)s5)cc34)c2O1
• InChI: InChI=1S/C47H38F4N6O4S2/c48-46(49)58-38-8-6-7-31(41(38)59-46)36-26-57(45-34(36)20-28(22-54-45)40-14-10-30(63-40)25-56-17-4-5-18-56)37-12-11-32(42-43(37)61-47(50,51)60-42)35-23-53-44-33(35)19-27(21-52-44)39-13-9-29(62-39)24-55-15-2-1-3-16-55/h6-14,19-23,26H,1-5,15-18,24-25H2,(H,52,53)
• InChIKey: VRIXHZUVNIAJPT-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.99
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is FC1(F)Oc2cccc(-c3cn(-c4ccc(-c5c[nH]c6ncc(-c7ccc(CN8CCCCC8)s7)cc56)c5c4OC(F)(F)O5)c4ncc(-c5ccc(CN6CCCC6)s5)cc34)c2O1.

What is the InChIKey of 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?

The InChIKey is VRIXHZUVNIAJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F4N6O4S2/c48-46(49)58-38-8-6-7-31(41(38)59-46)36-26-57(45-34(36)20-28(22-54-45)40-14-10-30(63-40)25-56-17-4-5-18-56)37-12-11-32(42-43(37)61-47(50,51)60-42)35-23-53-44-33(35)19-27(21-52-44)39-13-9-29(62-39)24-55-15-2-1-3-16-55/h6-14,19-23,26H,1-5,15-18,24-25H2,(H,52,53).

What are the key properties of 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?

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 has a molecular weight of 890.99 g/mol, XLogP of 11.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 134250269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).