3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

C28H24N8 — CID 137057364

About 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137057364) has the molecular formula C28H24N8 and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137057364
• Molecular Formula: C28H24N8
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.21
• IUPAC Name: 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: c1cc(-c2ccncc2)c2nc(-c3n[nH]c4cnc(-c5cncc(CN6CCCC6)c5)cc34)[nH]c2c1
• InChI: InChI=1S/C28H24N8/c1-2-11-36(10-1)17-18-12-20(15-30-14-18)24-13-22-25(16-31-24)34-35-27(22)28-32-23-5-3-4-21(26(23)33-28)19-6-8-29-9-7-19/h3-9,12-16H,1-2,10-11,17H2,(H,32,33)(H,34,35)
• InChIKey: AOGWOYAXVBOPSF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 137057364) is 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is c1cc(-c2ccncc2)c2nc(-c3n[nH]c4cnc(-c5cncc(CN6CCCC6)c5)cc34)[nH]c2c1.

What is the InChIKey of 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is AOGWOYAXVBOPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8/c1-2-11-36(10-1)17-18-12-20(15-30-14-18)24-13-22-25(16-31-24)34-35-27(22)28-32-23-5-3-4-21(26(23)33-28)19-6-8-29-9-7-19/h3-9,12-16H,1-2,10-11,17H2,(H,32,33)(H,34,35).

What are the key properties of 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 472.56 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137057364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).