4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C36H37FN6O4 — CID 165065548

About 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 165065548) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• PubChem CID: 165065548
• Molecular Formula: C36H37FN6O4
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.29
• IUPAC Name: 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• SMILES: CC(=O)c1cc(C#CC(C)(C)O)c2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C36H37FN6O4/c1-24(44)28-18-26(9-11-36(2,3)45)35-31(19-28)43(21-29-10-16-46-29)33(40-35)22-41-12-14-42(15-13-41)32-5-4-6-34(39-32)47-23-27-8-7-25(20-38)17-30(27)37/h4-8,17-19,29,45H,10,12-16,21-23H2,1-3H3/t29-/m0/s1
• InChIKey: BZCPBGILUUTTER-LJAQVGFWSA-N
• XLogP: 4.46
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 165065548) is 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is CC(=O)c1cc(C#CC(C)(C)O)c2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The InChIKey is BZCPBGILUUTTER-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-24(44)28-18-26(9-11-36(2,3)45)35-31(19-28)43(21-29-10-16-46-29)33(40-35)22-41-12-14-42(15-13-41)32-5-4-6-34(39-32)47-23-27-8-7-25(20-38)17-30(27)37/h4-8,17-19,29,45H,10,12-16,21-23H2,1-3H3/t29-/m0/s1.

What are the key properties of 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 636.73 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 165065548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).