tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C26H25F3N4O5S — CID 88874325

About tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 88874325) has the molecular formula C26H25F3N4O5S and a molecular weight of 562.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 88874325
• Molecular Formula: C26H25F3N4O5S
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.15
• IUPAC Name: tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(OS(=O)(=O)C(F)(F)F)cc4cn3)cc2[nH]1
• InChI: InChI=1S/C26H25F3N4O5S/c1-25(2,3)37-24(34)33-10-4-5-22(33)23-31-19-9-7-16(13-21(19)32-23)20-12-15-6-8-18(11-17(15)14-30-20)38-39(35,36)26(27,28)29/h6-9,11-14,22H,4-5,10H2,1-3H3,(H,31,32)/t22-/m0/s1
• InChIKey: DHIGMSBEVAUZNM-QFIPXVFZSA-N
• XLogP: 6.08
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 88874325) is tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(OS(=O)(=O)C(F)(F)F)cc4cn3)cc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is DHIGMSBEVAUZNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25F3N4O5S/c1-25(2,3)37-24(34)33-10-4-5-22(33)23-31-19-9-7-16(13-21(19)32-23)20-12-15-6-8-18(11-17(15)14-30-20)38-39(35,36)26(27,28)29/h6-9,11-14,22H,4-5,10H2,1-3H3,(H,31,32)/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 562.57 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88874325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).