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

C30H23N9O — CID 137057424

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

N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 137057424) has the molecular formula C30H23N9O and a molecular weight of 525.58 g/mol. Its IUPAC name is N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
• PubChem CID: 137057424
• Molecular Formula: C30H23N9O
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
• SMILES: Cc1cn(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)nc23)cn1
• InChI: InChI=1S/C30H23N9O/c1-18-16-39(17-33-18)26-9-5-8-23-29(26)36-30(35-23)28-22-12-24(32-15-25(22)37-38-28)20-11-21(14-31-13-20)34-27(40)10-19-6-3-2-4-7-19/h2-9,11-17H,10H2,1H3,(H,34,40)(H,35,36)(H,37,38)
• InChIKey: VDQJUUUKNVPGFZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 137057424) is N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

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

The canonical SMILES for N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is Cc1cn(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)nc23)cn1.

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

The InChIKey is VDQJUUUKNVPGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N9O/c1-18-16-39(17-33-18)26-9-5-8-23-29(26)36-30(35-23)28-22-12-24(32-15-25(22)37-38-28)20-11-21(14-31-13-20)34-27(40)10-19-6-3-2-4-7-19/h2-9,11-17H,10H2,1H3,(H,34,40)(H,35,36)(H,37,38).

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

N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 525.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 137057424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).