N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C26H27N5O4S — CID 118012678

About N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 118012678) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 118012678
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCN(CCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[nH]ncc3c2)cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C26H27N5O4S/c1-2-31(26(33)20-7-4-3-5-8-20)13-6-14-36(34,35)23-11-9-19(10-12-23)16-28-25(32)22-15-21-18-29-30-24(21)27-17-22/h3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,28,32)(H,27,29,30)
• InChIKey: SHNAGILFAHGPRY-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 118012678) is N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is CCN(CCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[nH]ncc3c2)cc1)C(=O)c1ccccc1.

What is the InChIKey of N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is SHNAGILFAHGPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-2-31(26(33)20-7-4-3-5-8-20)13-6-14-36(34,35)23-11-9-19(10-12-23)16-28-25(32)22-15-21-18-29-30-24(21)27-17-22/h3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,28,32)(H,27,29,30).

What are the key properties of N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 118012678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).