2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C30H31BF3N3O6 — CID 66982254

About 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66982254) has the molecular formula C30H31BF3N3O6 and a molecular weight of 597.40 g/mol. Its IUPAC name is 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66982254
• Molecular Formula: C30H31BF3N3O6
• Molecular Weight: 597.40 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)OB(c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)O)[nH]c5c4)ccc3c2)OC1(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30BN3O4.C2HF3O2/c1-27(2)28(3,4)36-29(35-27)21-11-9-18-14-17(7-8-19(18)15-21)20-10-12-22-23(16-20)31-25(30-22)24-6-5-13-32(24)26(33)34;3-2(4,5)1(6)7/h7-12,14-16,24H,5-6,13H2,1-4H3,(H,30,31)(H,33,34);(H,6,7)
• InChIKey: NVMOZOMCRCFTIY-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 124.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.40
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66982254) is 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is CC1(C)OB(c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)O)[nH]c5c4)ccc3c2)OC1(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NVMOZOMCRCFTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BN3O4.C2HF3O2/c1-27(2)28(3,4)36-29(35-27)21-11-9-18-14-17(7-8-19(18)15-21)20-10-12-22-23(16-20)31-25(30-22)24-6-5-13-32(24)26(33)34;3-2(4,5)1(6)7/h7-12,14-16,24H,5-6,13H2,1-4H3,(H,30,31)(H,33,34);(H,6,7).

What are the key properties of 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 597.40 g/mol, XLogP of 6.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66982254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).