2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide

C31H22N8O — CID 137057381

About 2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide

2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137057381) has the molecular formula C31H22N8O and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 137057381
• Molecular Formula: C31H22N8O
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: O=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccccn6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C31H22N8O/c40-28(13-19-7-2-1-3-8-19)35-21-14-20(16-32-17-21)26-15-23-27(18-34-26)38-39-30(23)31-36-25-11-6-9-22(29(25)37-31)24-10-4-5-12-33-24/h1-12,14-18H,13H2,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: CNDKXFGFDFMGGO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137057381) is 2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide.

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

The canonical SMILES for 2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccccn6)cccc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is CNDKXFGFDFMGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N8O/c40-28(13-19-7-2-1-3-8-19)35-21-14-20(16-32-17-21)26-15-23-27(18-34-26)38-39-30(23)31-36-25-11-6-9-22(29(25)37-31)24-10-4-5-12-33-24/h1-12,14-18H,13H2,(H,35,40)(H,36,37)(H,38,39).

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

2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 522.57 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137057381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).