2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H33FN6O4 — CID 174045240

About 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 174045240) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 174045240
• Molecular Formula: C31H33FN6O4
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.25
• IUPAC Name: 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C=C/C=C(\N=C(C)N1CCN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)CC1)OCc1ccc(C#N)cc1F
• InChI: InChI=1S/C31H33FN6O4/c1-3-4-30(42-20-24-6-5-22(17-33)15-26(24)32)34-21(2)37-12-10-36(11-13-37)19-29-35-27-8-7-23(31(39)40)16-28(27)38(29)18-25-9-14-41-25/h3-8,15-16,25H,1,9-14,18-20H2,2H3,(H,39,40)/b30-4+,34-21?/t25-/m0/s1
• InChIKey: MEJAKCLQBVHXSA-JQDMMMAXSA-N
• XLogP: 4.31
• TPSA: 116.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 174045240) is 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C=C/C=C(\N=C(C)N1CCN(Cc2nc3ccc(C(=O)O)cc3n2C[C@@H]2CCO2)CC1)OCc1ccc(C#N)cc1F.

What is the InChIKey of 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is MEJAKCLQBVHXSA-JQDMMMAXSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-3-4-30(42-20-24-6-5-22(17-33)15-26(24)32)34-21(2)37-12-10-36(11-13-37)19-29-35-27-8-7-23(31(39)40)16-28(27)38(29)18-25-9-14-41-25/h3-8,15-16,25H,1,9-14,18-20H2,2H3,(H,39,40)/b30-4+,34-21?/t25-/m0/s1.

What are the key properties of 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 572.64 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[N-[(1E)-1-[(4-cyano-2-fluorophenyl)methoxy]buta-1,3-dienyl]-C-methylcarbonimidoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174045240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).