[(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid

C25H34BF2N5O4 — CID 154639135

About [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid (PubChem CID 154639135) has the molecular formula C25H34BF2N5O4 and a molecular weight of 517.39 g/mol. Its IUPAC name is [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
• PubChem CID: 154639135
• Molecular Formula: C25H34BF2N5O4
• Molecular Weight: 517.39 g/mol
• Exact Mass: 517.27
• IUPAC Name: [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](NC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1
• InChI: InChI=1S/C25H34BF2N5O4/c1-24(2,33-12-10-25(27,28)17-33)14-19(15-29)22(34)32-11-6-9-20(16-32)30-23(35)31-21(26(36)37)13-18-7-4-3-5-8-18/h3-5,7-8,14,20-21,36-37H,6,9-13,16-17H2,1-2H3,(H2,30,31,35)/t20-,21+/m1/s1
• InChIKey: GPCDKFXIVLJFHT-RTWAWAEBSA-N
• XLogP: 1.47
• TPSA: 128.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.39
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid (CID 154639135) is [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](NC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1.

What is the InChIKey of [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid?

The InChIKey is GPCDKFXIVLJFHT-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34BF2N5O4/c1-24(2,33-12-10-25(27,28)17-33)14-19(15-29)22(34)32-11-6-9-20(16-32)30-23(35)31-21(26(36)37)13-18-7-4-3-5-8-18/h3-5,7-8,14,20-21,36-37H,6,9-13,16-17H2,1-2H3,(H2,30,31,35)/t20-,21+/m1/s1.

What are the key properties of [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid?

[(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid has a molecular weight of 517.39 g/mol, XLogP of 1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 154639135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).