6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

C26H20F4N4O3 — CID 46947752

About 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 46947752) has the molecular formula C26H20F4N4O3 and a molecular weight of 512.46 g/mol. Its IUPAC name is 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
• PubChem CID: 46947752
• Molecular Formula: C26H20F4N4O3
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.15
• IUPAC Name: 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
• SMILES: Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccc(NC(=O)C5CCCN5)cc4)c(F)c3F)[nH]c2c1
• InChI: InChI=1S/C26H20F4N4O3/c1-11-9-14(26(36)37)23-16(10-11)33-24(34-23)18-21(29)19(27)17(20(28)22(18)30)12-4-6-13(7-5-12)32-25(35)15-3-2-8-31-15/h4-7,9-10,15,31H,2-3,8H2,1H3,(H,32,35)(H,33,34)(H,36,37)
• InChIKey: JSZHCTVLONBKEM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 107.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The IUPAC name of 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 46947752) is 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

What is the SMILES notation for 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The canonical SMILES for 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccc(NC(=O)C5CCCN5)cc4)c(F)c3F)[nH]c2c1.

What is the InChIKey of 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The InChIKey is JSZHCTVLONBKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O3/c1-11-9-14(26(36)37)23-16(10-11)33-24(34-23)18-21(29)19(27)17(20(28)22(18)30)12-4-6-13(7-5-12)32-25(35)15-3-2-8-31-15/h4-7,9-10,15,31H,2-3,8H2,1H3,(H,32,35)(H,33,34)(H,36,37).

What are the key properties of 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 512.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[2,3,5,6-tetrafluoro-4-[4-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 46947752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).