[1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane

C27H40BF3N4O5 — CID 142596197

About [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane

[1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane (PubChem CID 142596197) has the molecular formula C27H40BF3N4O5 and a molecular weight of 568.45 g/mol. Its IUPAC name is [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane.

Molecular Properties

• Compound Name: [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane
• PubChem CID: 142596197
• Molecular Formula: C27H40BF3N4O5
• Molecular Weight: 568.45 g/mol
• Exact Mass: 568.30
• IUPAC Name: [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane
• SMILES: CC.CC(C)(CC(C#N)C(=O)N1CCCC(OC(=O)NC(Cc2ccc(F)cc2)B(O)O)C1)N1CCC(F)(F)C1
• InChI: InChI=1S/C25H34BF3N4O5.C2H6/c1-24(2,33-11-9-25(28,29)16-33)13-18(14-30)22(34)32-10-3-4-20(15-32)38-23(35)31-21(26(36)37)12-17-5-7-19(27)8-6-17;1-2/h5-8,18,20-21,36-37H,3-4,9-13,15-16H2,1-2H3,(H,31,35);1-2H3
• InChIKey: LCAVJKOSCBKAAC-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.45
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane?

The IUPAC name of [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane (CID 142596197) is [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane.

What is the SMILES notation for [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane?

The canonical SMILES for [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane is CC.CC(C)(CC(C#N)C(=O)N1CCCC(OC(=O)NC(Cc2ccc(F)cc2)B(O)O)C1)N1CCC(F)(F)C1.

What is the InChIKey of [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane?

The InChIKey is LCAVJKOSCBKAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BF3N4O5.C2H6/c1-24(2,33-11-9-25(28,29)16-33)13-18(14-30)22(34)32-10-3-4-20(15-32)38-23(35)31-21(26(36)37)12-17-5-7-19(27)8-6-17;1-2/h5-8,18,20-21,36-37H,3-4,9-13,15-16H2,1-2H3,(H,31,35);1-2H3.

What are the key properties of [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane?

[1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane has a molecular weight of 568.45 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane is sourced from PubChem (CID 142596197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).