3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile

C27H26F2N4O2 — CID 175490819

About 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 175490819) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
• PubChem CID: 175490819
• Molecular Formula: C27H26F2N4O2
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.20
• IUPAC Name: 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
• SMILES: N#Cc1ccc(COc2nc(C3=CCC(Cc4nccn4C[C@@H]4CCO4)CC3)ccc2F)c(F)c1
• InChI: InChI=1S/C27H26F2N4O2/c28-23-7-8-25(32-27(23)35-17-21-6-3-19(15-30)13-24(21)29)20-4-1-18(2-5-20)14-26-31-10-11-33(26)16-22-9-12-34-22/h3-4,6-8,10-11,13,18,22H,1-2,5,9,12,14,16-17H2/t18?,22-/m0/s1
• InChIKey: SSVAVGYVBMKXAW-YSYXNDDBSA-N
• XLogP: 5.22
• TPSA: 72.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?

The IUPAC name of 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 175490819) is 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile is N#Cc1ccc(COc2nc(C3=CCC(Cc4nccn4C[C@@H]4CCO4)CC3)ccc2F)c(F)c1.

What is the InChIKey of 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?

The InChIKey is SSVAVGYVBMKXAW-YSYXNDDBSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c28-23-7-8-25(32-27(23)35-17-21-6-3-19(15-30)13-24(21)29)20-4-1-18(2-5-20)14-26-31-10-11-33(26)16-22-9-12-34-22/h3-4,6-8,10-11,13,18,22H,1-2,5,9,12,14,16-17H2/t18?,22-/m0/s1.

What are the key properties of 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?

3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 476.53 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 175490819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).