N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide

C29H24N8O3 — CID 137109153

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

N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 137109153) has the molecular formula C29H24N8O3 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide
• PubChem CID: 137109153
• Molecular Formula: C29H24N8O3
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide
• SMILES: CN(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C29H24N8O3/c1-37(2)14-25(38)31-18-10-17(12-30-13-18)20-7-8-22-27(32-20)28(36-35-22)29-33-21-5-3-4-19(26(21)34-29)16-6-9-23-24(11-16)40-15-39-23/h3-13H,14-15H2,1-2H3,(H,31,38)(H,33,34)(H,35,36)
• InChIKey: AOLAZWWIVWNHJI-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 133.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide (CID 137109153) is N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide.

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

The canonical SMILES for N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1.

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

The InChIKey is AOLAZWWIVWNHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O3/c1-37(2)14-25(38)31-18-10-17(12-30-13-18)20-7-8-22-27(32-20)28(36-35-22)29-33-21-5-3-4-19(26(21)34-29)16-6-9-23-24(11-16)40-15-39-23/h3-13H,14-15H2,1-2H3,(H,31,38)(H,33,34)(H,35,36).

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

N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 532.56 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 137109153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).