3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol

C31H32BrFN6O4 — CID 174108913

About 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol

3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol (PubChem CID 174108913) has the molecular formula C31H32BrFN6O4 and a molecular weight of 651.54 g/mol. Its IUPAC name is 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol.

Molecular Properties

• Compound Name: 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol
• PubChem CID: 174108913
• Molecular Formula: C31H32BrFN6O4
• Molecular Weight: 651.54 g/mol
• Exact Mass: 650.17
• IUPAC Name: 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol
• SMILES: OC1N=C(c2ccc3nc(CN4CCC(c5cccc(OCc6ccc(Br)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3c2)NO1
• InChI: InChI=1S/C31H32BrFN6O4/c32-22-6-4-21(24(33)15-22)18-42-29-3-1-2-25(35-29)19-8-11-38(12-9-19)17-28-34-26-7-5-20(30-36-31(40)43-37-30)14-27(26)39(28)16-23-10-13-41-23/h1-7,14-15,19,23,31,40H,8-13,16-18H2,(H,36,37)/t23-,31?/m0/s1
• InChIKey: ZBNGJXRZHANBNM-YNBNEFOKSA-N
• XLogP: 4.64
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol?

The IUPAC name of 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol (CID 174108913) is 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol.

What is the SMILES notation for 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol?

The canonical SMILES for 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol is OC1N=C(c2ccc3nc(CN4CCC(c5cccc(OCc6ccc(Br)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3c2)NO1.

What is the InChIKey of 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol?

The InChIKey is ZBNGJXRZHANBNM-YNBNEFOKSA-N. The full InChI is InChI=1S/C31H32BrFN6O4/c32-22-6-4-21(24(33)15-22)18-42-29-3-1-2-25(35-29)19-8-11-38(12-9-19)17-28-34-26-7-5-20(30-36-31(40)43-37-30)14-27(26)39(28)16-23-10-13-41-23/h1-7,14-15,19,23,31,40H,8-13,16-18H2,(H,36,37)/t23-,31?/m0/s1.

What are the key properties of 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol?

3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol has a molecular weight of 651.54 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol is sourced from PubChem (CID 174108913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).