3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine

C30H26N8O3 — CID 137313213

About 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine

3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137313213) has the molecular formula C30H26N8O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137313213
• Molecular Formula: C30H26N8O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
• SMILES: c1cc(-c2ccc3c(c2)OCO3)c2[nH]c(-c3n[nH]c4ccc(-c5cncc(OCCN6CCCC6)c5)nc34)nc2n1
• InChI: InChI=1S/C30H26N8O3/c1-2-10-38(9-1)11-12-39-20-13-19(15-31-16-20)22-4-5-23-27(33-22)28(37-36-23)30-34-26-21(7-8-32-29(26)35-30)18-3-6-24-25(14-18)41-17-40-24/h3-8,13-16H,1-2,9-12,17H2,(H,36,37)(H,32,34,35)
• InChIKey: CLQZXVGYKJCHHQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 126.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (CID 137313213) is 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine is c1cc(-c2ccc3c(c2)OCO3)c2[nH]c(-c3n[nH]c4ccc(-c5cncc(OCCN6CCCC6)c5)nc34)nc2n1.

What is the InChIKey of 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is CLQZXVGYKJCHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O3/c1-2-10-38(9-1)11-12-39-20-13-19(15-31-16-20)22-4-5-23-27(33-22)28(37-36-23)30-34-26-21(7-8-32-29(26)35-30)18-3-6-24-25(14-18)41-17-40-24/h3-8,13-16H,1-2,9-12,17H2,(H,36,37)(H,32,34,35).

What are the key properties of 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 546.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137313213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).