N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C29H26N8O2S — CID 137054933

About N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137054933) has the molecular formula C29H26N8O2S and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 137054933
• Molecular Formula: C29H26N8O2S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)s1
• InChI: InChI=1S/C29H26N8O2S/c1-15(38)21-5-6-22(40-21)26-25-20(7-8-31-26)34-28(35-25)24-19-10-17(13-32-27(19)37-36-24)16-9-18(14-30-12-16)33-23(39)11-29(2,3)4/h5-10,12-14H,11H2,1-4H3,(H,33,39)(H,34,35)(H,32,36,37)
• InChIKey: IREZRQGKFBSSJL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 137054933) is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)s1.

What is the InChIKey of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The InChIKey is IREZRQGKFBSSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O2S/c1-15(38)21-5-6-22(40-21)26-25-20(7-8-31-26)34-28(35-25)24-19-10-17(13-32-27(19)37-36-24)16-9-18(14-30-12-16)33-23(39)11-29(2,3)4/h5-10,12-14H,11H2,1-4H3,(H,33,39)(H,34,35)(H,32,36,37).

What are the key properties of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 550.65 g/mol, XLogP of 6.26, 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-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137054933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).