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

C25H30BN5O6S — CID 174146231

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

[1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid (PubChem CID 174146231) has the molecular formula C25H30BN5O6S and a molecular weight of 539.42 g/mol. Its IUPAC name is [1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid.

Molecular Properties

• Compound Name: [1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid
• PubChem CID: 174146231
• Molecular Formula: C25H30BN5O6S
• Molecular Weight: 539.42 g/mol
• Exact Mass: 539.20
• IUPAC Name: [1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid
• SMILES: CC(C)(Cn1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC4CC4)c3)ccc3c2CCC3)n1)B(O)O
• InChI: InChI=1S/C25H30BN5O6S/c1-25(2,26(33)34)15-31-13-11-22(29-31)38(35,36)30-24(32)28-23-19-5-3-4-16(19)6-9-20(23)17-10-12-27-21(14-17)37-18-7-8-18/h6,9-14,18,33-34H,3-5,7-8,15H2,1-2H3,(H2,28,30,32)
• InChIKey: OZHBNIAVHHDXLY-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 155.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	2.74
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 [1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid?

The IUPAC name of [1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid (CID 174146231) is [1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid.

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

The canonical SMILES for [1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid is CC(C)(Cn1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC4CC4)c3)ccc3c2CCC3)n1)B(O)O.

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

The InChIKey is OZHBNIAVHHDXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BN5O6S/c1-25(2,26(33)34)15-31-13-11-22(29-31)38(35,36)30-24(32)28-23-19-5-3-4-16(19)6-9-20(23)17-10-12-27-21(14-17)37-18-7-8-18/h6,9-14,18,33-34H,3-5,7-8,15H2,1-2H3,(H2,28,30,32).

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

[1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid has a molecular weight of 539.42 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid is sourced from PubChem (CID 174146231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).