4-[[6-[4-[[6-(cyclobutanecarbonyl)-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

C39H41FN6O4 — CID 163370745

About 4-[[6-[4-[[6-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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 163370745) has the molecular formula C39H41FN6O4 and a molecular weight of 676.79 g/mol. Its IUPAC name is 4-[[6-[4-[[6-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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: 163370745
• Molecular Formula: C39H41FN6O4
• Molecular Weight: 676.79 g/mol
• Exact Mass: 676.32
• IUPAC Name: 4-[[6-[4-[[6-(cyclobutanecarbonyl)-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(C)(O)C#Cc1cc(C(=O)C2CCC2)cc2c1nc(CN1CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C39H41FN6O4/c1-39(2,48)13-11-28-20-30(38(47)27-5-3-6-27)21-33-37(28)43-35(46(33)23-31-12-18-49-31)24-44-14-16-45(17-15-44)34-7-4-8-36(42-34)50-25-29-10-9-26(22-41)19-32(29)40/h4,7-10,19-21,27,31,48H,3,5-6,12,14-18,23-25H2,1-2H3/t31-/m0/s1
• InChIKey: FZXIGTXNMDPZGU-HKBQPEDESA-N
• XLogP: 5.24
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.79
LogP ≤ 5	5.24
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-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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 163370745) is 4-[[6-[4-[[6-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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(C)(O)C#Cc1cc(C(=O)C2CCC2)cc2c1nc(CN1CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of 4-[[6-[4-[[6-(cyclobutanecarbonyl)-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 FZXIGTXNMDPZGU-HKBQPEDESA-N. The full InChI is InChI=1S/C39H41FN6O4/c1-39(2,48)13-11-28-20-30(38(47)27-5-3-6-27)21-33-37(28)43-35(46(33)23-31-12-18-49-31)24-44-14-16-45(17-15-44)34-7-4-8-36(42-34)50-25-29-10-9-26(22-41)19-32(29)40/h4,7-10,19-21,27,31,48H,3,5-6,12,14-18,23-25H2,1-2H3/t31-/m0/s1.

What are the key properties of 4-[[6-[4-[[6-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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 676.79 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[[6-(cyclobutanecarbonyl)-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 163370745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).