[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid

C27H34BF5N4O5 — CID 153277788

About [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid

[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid (PubChem CID 153277788) has the molecular formula C27H34BF5N4O5 and a molecular weight of 600.39 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
• PubChem CID: 153277788
• Molecular Formula: C27H34BF5N4O5
• Molecular Weight: 600.39 g/mol
• Exact Mass: 600.25
• IUPAC Name: [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)B(O)O)N1CCC(F)(F)C1
• InChI: InChI=1S/C27H34BF5N4O5/c1-25(2,36-12-10-26(29,30)17-36)14-19(15-34)23(38)37-11-4-3-5-21(37)16-42-24(39)35-22(28(40)41)13-18-6-8-20(9-7-18)27(31,32)33/h6-9,14,21-22,40-41H,3-5,10-13,16-17H2,1-2H3,(H,35,39)/t21-,22+/m1/s1
• InChIKey: ZJOOZQMNRAMESJ-YADHBBJMSA-N
• XLogP: 3.31
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.39
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid (CID 153277788) is [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid.

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

The canonical SMILES for [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)B(O)O)N1CCC(F)(F)C1.

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

The InChIKey is ZJOOZQMNRAMESJ-YADHBBJMSA-N. The full InChI is InChI=1S/C27H34BF5N4O5/c1-25(2,36-12-10-26(29,30)17-36)14-19(15-34)23(38)37-11-4-3-5-21(37)16-42-24(39)35-22(28(40)41)13-18-6-8-20(9-7-18)27(31,32)33/h6-9,14,21-22,40-41H,3-5,10-13,16-17H2,1-2H3,(H,35,39)/t21-,22+/m1/s1.

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

[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid has a molecular weight of 600.39 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid is sourced from PubChem (CID 153277788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).