[1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid

C70H104B4F5N11O15 — CID 159666511

About [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid

[1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid (PubChem CID 159666511) has the molecular formula C70H104B4F5N11O15 and a molecular weight of 1477.90 g/mol. Its IUPAC name is [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
• PubChem CID: 159666511
• Molecular Formula: C70H104B4F5N11O15
• Molecular Weight: 1477.90 g/mol
• Exact Mass: 1477.80
• IUPAC Name: [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
• SMILES: CB(O)C(CC(C)C)NC(=O)CCC(=O)C1CCN1C1CC1.CC(C)CC(NC(=O)C(C)CC(=O)C1CCN1c1ncc(F)cn1)B(O)O.CC(C)CC(NC(=O)CCC(=O)C1CCN1c1cc(F)c(F)cc1F)B(O)O.CC(C)CC(NC(=O)CCC(=O)C1CCN1c1ccc(C#N)cc1F)B(O)O
• InChI: InChI=1S/C19H25BFN3O4.C18H24BF3N2O4.C17H26BFN4O4.C16H29BN2O3/c1-12(2)9-18(20(27)28)23-19(26)6-5-17(25)16-7-8-24(16)15-4-3-13(11-22)10-14(15)21;1-10(2)7-17(19(27)28)23-18(26)4-3-16(25)14-5-6-24(14)15-9-12(21)11(20)8-13(15)22;1-10(2)6-15(18(26)27)22-16(25)11(3)7-14(24)13-4-5-23(13)17-20-8-12(19)9-21-17;1-11(2)10-15(17(3)22)18-16(21)7-6-14(20)13-8-9-19(13)12-4-5-12/h3-4,10,12,16,18,27-28H,5-9H2,1-2H3,(H,23,26);8-10,14,17,27-28H,3-7H2,1-2H3,(H,23,26);8-11,13,15,26-27H,4-7H2,1-3H3,(H,22,25);11-13,15,22H,4-10H2,1-3H3,(H,18,21)
• InChIKey: MTLYDQCZMUDNMZ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 388.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.90
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid?

The IUPAC name of [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid (CID 159666511) is [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid.

What is the SMILES notation for [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid?

The canonical SMILES for [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid is CB(O)C(CC(C)C)NC(=O)CCC(=O)C1CCN1C1CC1.CC(C)CC(NC(=O)C(C)CC(=O)C1CCN1c1ncc(F)cn1)B(O)O.CC(C)CC(NC(=O)CCC(=O)C1CCN1c1cc(F)c(F)cc1F)B(O)O.CC(C)CC(NC(=O)CCC(=O)C1CCN1c1ccc(C#N)cc1F)B(O)O.

What is the InChIKey of [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid?

The InChIKey is MTLYDQCZMUDNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BFN3O4.C18H24BF3N2O4.C17H26BFN4O4.C16H29BN2O3/c1-12(2)9-18(20(27)28)23-19(26)6-5-17(25)16-7-8-24(16)15-4-3-13(11-22)10-14(15)21;1-10(2)7-17(19(27)28)23-18(26)4-3-16(25)14-5-6-24(14)15-9-12(21)11(20)8-13(15)22;1-10(2)6-15(18(26)27)22-16(25)11(3)7-14(24)13-4-5-23(13)17-20-8-12(19)9-21-17;1-11(2)10-15(17(3)22)18-16(21)7-6-14(20)13-8-9-19(13)12-4-5-12/h3-4,10,12,16,18,27-28H,5-9H2,1-2H3,(H,23,26);8-10,14,17,27-28H,3-7H2,1-2H3,(H,23,26);8-11,13,15,26-27H,4-7H2,1-3H3,(H,22,25);11-13,15,22H,4-10H2,1-3H3,(H,18,21).

What are the key properties of [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid?

[1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid has a molecular weight of 1477.90 g/mol, XLogP of 4.33, 36 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 159666511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).