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

C29H22F2N8O2 — CID 137041482

About 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137041482) has the molecular formula C29H22F2N8O2 and a molecular weight of 552.55 g/mol. Its IUPAC name is 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137041482
• Molecular Formula: C29H22F2N8O2
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.18
• IUPAC Name: 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
• SMILES: FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc6nccc(-c7ccc8c(c7)OCO8)c6[nH]5)c4n3)c2)C1
• InChI: InChI=1S/C29H22F2N8O2/c30-29(31)6-8-39(14-29)13-16-9-18(12-32-11-16)20-2-3-21-25(34-20)26(38-37-21)28-35-24-19(5-7-33-27(24)36-28)17-1-4-22-23(10-17)41-15-40-22/h1-5,7,9-12H,6,8,13-15H2,(H,37,38)(H,33,35,36)
• InChIKey: MFZFHGLHNXEJNW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 117.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (CID 137041482) is 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine is FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc6nccc(-c7ccc8c(c7)OCO8)c6[nH]5)c4n3)c2)C1.

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

The InChIKey is MFZFHGLHNXEJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N8O2/c30-29(31)6-8-39(14-29)13-16-9-18(12-32-11-16)20-2-3-21-25(34-20)26(38-37-21)28-35-24-19(5-7-33-27(24)36-28)17-1-4-22-23(10-17)41-15-40-22/h1-5,7,9-12H,6,8,13-15H2,(H,37,38)(H,33,35,36).

What are the key properties of 3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 552.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137041482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).