[2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid

C22H26BN5O6S — CID 170600764

About [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid

[2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid (PubChem CID 170600764) has the molecular formula C22H26BN5O6S and a molecular weight of 499.36 g/mol. Its IUPAC name is [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid.

Molecular Properties

• Compound Name: [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid
• PubChem CID: 170600764
• Molecular Formula: C22H26BN5O6S
• Molecular Weight: 499.36 g/mol
• Exact Mass: 499.17
• IUPAC Name: [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid
• SMILES: CC(C)(Cn1ccc(S(=O)(=O)NC(=O)Nc2c(-c3cc[nH]c(=O)c3)ccc3c2CCC3)n1)B(O)O
• InChI: InChI=1S/C22H26BN5O6S/c1-22(2,23(31)32)13-28-11-9-19(26-28)35(33,34)27-21(30)25-20-16-5-3-4-14(16)6-7-17(20)15-8-10-24-18(29)12-15/h6-12,31-32H,3-5,13H2,1-2H3,(H,24,29)(H2,25,27,30)
• InChIKey: JFFWQXKZWXGKER-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 166.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.36
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid?

The IUPAC name of [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid (CID 170600764) is [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid.

What is the SMILES notation for [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid?

The canonical SMILES for [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid is CC(C)(Cn1ccc(S(=O)(=O)NC(=O)Nc2c(-c3cc[nH]c(=O)c3)ccc3c2CCC3)n1)B(O)O.

What is the InChIKey of [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid?

The InChIKey is JFFWQXKZWXGKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BN5O6S/c1-22(2,23(31)32)13-28-11-9-19(26-28)35(33,34)27-21(30)25-20-16-5-3-4-14(16)6-7-17(20)15-8-10-24-18(29)12-15/h6-12,31-32H,3-5,13H2,1-2H3,(H,24,29)(H2,25,27,30).

What are the key properties of [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid?

[2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid has a molecular weight of 499.36 g/mol, XLogP of 1.49, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[3-[[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]propan-2-yl]boronic acid is sourced from PubChem (CID 170600764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).