[1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid

C27H34BN5O5S — CID 170600812

About [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid

[1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid (PubChem CID 170600812) has the molecular formula C27H34BN5O5S and a molecular weight of 551.48 g/mol. Its IUPAC name is [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid.

Molecular Properties

• Compound Name: [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid
• PubChem CID: 170600812
• Molecular Formula: C27H34BN5O5S
• Molecular Weight: 551.48 g/mol
• Exact Mass: 551.24
• IUPAC Name: [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid
• SMILES: CC(C)n1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(N4CCC(B(O)O)CC4)c3)ccc3c2CCC3)c1
• InChI: InChI=1S/C27H34BN5O5S/c1-18(2)33-15-11-22(17-33)39(37,38)31-27(34)30-26-23-5-3-4-19(23)6-7-24(26)20-8-12-29-25(16-20)32-13-9-21(10-14-32)28(35)36/h6-8,11-12,15-18,21,35-36H,3-5,9-10,13-14H2,1-2H3,(H2,30,31,34)
• InChIKey: BLDFGOYAYSKGHC-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 136.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
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 [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid?

The IUPAC name of [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid (CID 170600812) is [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid.

What is the SMILES notation for [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid?

The canonical SMILES for [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid is CC(C)n1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(N4CCC(B(O)O)CC4)c3)ccc3c2CCC3)c1.

What is the InChIKey of [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid?

The InChIKey is BLDFGOYAYSKGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BN5O5S/c1-18(2)33-15-11-22(17-33)39(37,38)31-27(34)30-26-23-5-3-4-19(23)6-7-24(26)20-8-12-29-25(16-20)32-13-9-21(10-14-32)28(35)36/h6-8,11-12,15-18,21,35-36H,3-5,9-10,13-14H2,1-2H3,(H2,30,31,34).

What are the key properties of [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid?

[1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid has a molecular weight of 551.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[(1-propan-2-ylpyrrol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]piperidin-4-yl]boronic acid is sourced from PubChem (CID 170600812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).