[3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid

C25H24BN5O6S — CID 170600866

About [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid

[3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid (PubChem CID 170600866) has the molecular formula C25H24BN5O6S and a molecular weight of 533.38 g/mol. Its IUPAC name is [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid
• PubChem CID: 170600866
• Molecular Formula: C25H24BN5O6S
• Molecular Weight: 533.38 g/mol
• Exact Mass: 533.15
• IUPAC Name: [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid
• SMILES: COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(-c4cccc(B(O)O)c4)n2)CCC3)ccn1
• InChI: InChI=1S/C25H24BN5O6S/c1-37-22-14-17(10-12-27-22)21-9-8-16-4-2-7-20(16)24(21)28-25(32)30-38(35,36)23-11-13-31(29-23)19-6-3-5-18(15-19)26(33)34/h3,5-6,8-15,33-34H,2,4,7H2,1H3,(H2,28,30,32)
• InChIKey: AGSREGDPJOODMU-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 155.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid?

The IUPAC name of [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid (CID 170600866) is [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid?

The canonical SMILES for [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(-c4cccc(B(O)O)c4)n2)CCC3)ccn1.

What is the InChIKey of [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid?

The InChIKey is AGSREGDPJOODMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BN5O6S/c1-37-22-14-17(10-12-27-22)21-9-8-16-4-2-7-20(16)24(21)28-25(32)30-38(35,36)23-11-13-31(29-23)19-6-3-5-18(15-19)26(33)34/h3,5-6,8-15,33-34H,2,4,7H2,1H3,(H2,28,30,32).

What are the key properties of [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid?

[3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid has a molecular weight of 533.38 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]phenyl]boronic acid is sourced from PubChem (CID 170600866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).