[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

C27H36BF3N4O5 — CID 174000656

About [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 174000656) has the molecular formula C27H36BF3N4O5 and a molecular weight of 564.41 g/mol. Its IUPAC name is [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
• PubChem CID: 174000656
• Molecular Formula: C27H36BF3N4O5
• Molecular Weight: 564.41 g/mol
• Exact Mass: 564.27
• IUPAC Name: [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
• SMILES: CC(C)(CC(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)CC2)N1CCC(F)(F)C1
• InChI: InChI=1S/C27H36BF3N4O5/c1-25(2,34-12-11-27(30,31)16-34)14-19(15-32)23(36)35-21-7-9-26(35,10-8-21)17-40-24(37)33-22(28(38)39)13-18-3-5-20(29)6-4-18/h3-6,19,21-22,38-39H,7-14,16-17H2,1-2H3,(H,33,37)/t19?,21?,22-,26?/m0/s1
• InChIKey: KDCVXWXNDQCJBS-BLIUJFSCSA-N
• XLogP: 2.65
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.41
LogP ≤ 5	2.65
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 [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The IUPAC name of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 174000656) is [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC(C)(CC(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)CC2)N1CCC(F)(F)C1.

What is the InChIKey of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The InChIKey is KDCVXWXNDQCJBS-BLIUJFSCSA-N. The full InChI is InChI=1S/C27H36BF3N4O5/c1-25(2,34-12-11-27(30,31)16-34)14-19(15-32)23(36)35-21-7-9-26(35,10-8-21)17-40-24(37)33-22(28(38)39)13-18-3-5-20(29)6-4-18/h3-6,19,21-22,38-39H,7-14,16-17H2,1-2H3,(H,33,37)/t19?,21?,22-,26?/m0/s1.

What are the key properties of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 564.41 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 174000656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).