4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C37H29F3N6O5 — CID 178144009

About 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 178144009) has the molecular formula C37H29F3N6O5 and a molecular weight of 694.67 g/mol. Its IUPAC name is 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• PubChem CID: 178144009
• Molecular Formula: C37H29F3N6O5
• Molecular Weight: 694.67 g/mol
• Exact Mass: 694.22
• IUPAC Name: 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• SMILES: COc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C#N)cc6F)n5)cc4F)n3C[C@@H]3CCO3)on2)cc1
• InChI: InChI=1S/C37H29F3N6O5/c1-47-26-9-6-22(7-10-26)20-49-36-17-33(51-45-36)37-44-43-34(46(37)19-27-11-12-48-27)15-25-14-31(40)28(16-30(25)39)32-3-2-4-35(42-32)50-21-24-8-5-23(18-41)13-29(24)38/h2-10,13-14,16-17,27H,11-12,15,19-21H2,1H3/t27-/m0/s1
• InChIKey: HKKIRUQHESVTDS-MHZLTWQESA-N
• XLogP: 6.83
• TPSA: 130.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.67
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 178144009) is 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is COc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C#N)cc6F)n5)cc4F)n3C[C@@H]3CCO3)on2)cc1.

What is the InChIKey of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The InChIKey is HKKIRUQHESVTDS-MHZLTWQESA-N. The full InChI is InChI=1S/C37H29F3N6O5/c1-47-26-9-6-22(7-10-26)20-49-36-17-33(51-45-36)37-44-43-34(46(37)19-27-11-12-48-27)15-25-14-31(40)28(16-30(25)39)32-3-2-4-35(42-32)50-21-24-8-5-23(18-41)13-29(24)38/h2-10,13-14,16-17,27H,11-12,15,19-21H2,1H3/t27-/m0/s1.

What are the key properties of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 694.67 g/mol, XLogP of 6.83, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 178144009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).