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

C30H23F2N7O2 — CID 139424543

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

3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 139424543) has the molecular formula C30H23F2N7O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 139424543
• Molecular Formula: C30H23F2N7O2
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.19
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-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(-c5nc6c(-c7ccc8c(c7)OCO8)cccc6[nH]5)c4n3)c2)C1
• InChI: InChI=1S/C30H23F2N7O2/c31-30(32)8-9-39(15-30)14-17-10-19(13-33-12-17)21-5-6-23-27(34-21)28(38-37-23)29-35-22-3-1-2-20(26(22)36-29)18-4-7-24-25(11-18)41-16-40-24/h1-7,10-13H,8-9,14-16H2,(H,35,36)(H,37,38)
• InChIKey: XWUFKJZJPPHJQK-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (CID 139424543) is 3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-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-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-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(-c5nc6c(-c7ccc8c(c7)OCO8)cccc6[nH]5)c4n3)c2)C1.

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

The InChIKey is XWUFKJZJPPHJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N7O2/c31-30(32)8-9-39(15-30)14-17-10-19(13-33-12-17)21-5-6-23-27(34-21)28(38-37-23)29-35-22-3-1-2-20(26(22)36-29)18-4-7-24-25(11-18)41-16-40-24/h1-7,10-13H,8-9,14-16H2,(H,35,36)(H,37,38).

What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 551.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 139424543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).