4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C33H26F2N4O3 — CID 160914664

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

4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 160914664) has the molecular formula C33H26F2N4O3 and a molecular weight of 564.59 g/mol. Its IUPAC name is 4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• PubChem CID: 160914664
• Molecular Formula: C33H26F2N4O3
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.20
• IUPAC Name: 4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• SMILES: CC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H26F2N4O3/c1-20(40)22-9-10-30-31(15-22)39(18-26-11-12-41-26)32(37-30)16-23-7-8-24(14-28(23)35)29-3-2-4-33(38-29)42-19-25-6-5-21(17-36)13-27(25)34/h2-10,13-15,26H,11-12,16,18-19H2,1H3/t26-/m0/s1
• InChIKey: SRFZJPYKHJQJBP-SANMLTNESA-N
• XLogP: 6.41
• TPSA: 90.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 160914664) is 4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

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

The canonical SMILES for 4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is CC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is SRFZJPYKHJQJBP-SANMLTNESA-N. The full InChI is InChI=1S/C33H26F2N4O3/c1-20(40)22-9-10-30-31(15-22)39(18-26-11-12-41-26)32(37-30)16-23-7-8-24(14-28(23)35)29-3-2-4-33(38-29)42-19-25-6-5-21(17-36)13-27(25)34/h2-10,13-15,26H,11-12,16,18-19H2,1H3/t26-/m0/s1.

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

4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 564.59 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 160914664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).