2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile

C30H29ClFN5O2 — CID 169090513

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 169090513) has the molecular formula C30H29ClFN5O2 and a molecular weight of 546.05 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile
• PubChem CID: 169090513
• Molecular Formula: C30H29ClFN5O2
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.20
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile
• SMILES: N#Cc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C30H29ClFN5O2/c31-23-6-5-22(25(32)15-23)19-39-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-14-20(16-33)4-7-28(27)37(29)17-24-10-13-38-24/h1-7,14-15,21,24H,8-13,17-19H2/t24-/m0/s1
• InChIKey: FUWMZQVYADWJPY-DEOSSOPVSA-N
• XLogP: 5.84
• TPSA: 76.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile (CID 169090513) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile?

The InChIKey is FUWMZQVYADWJPY-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29ClFN5O2/c31-23-6-5-22(25(32)15-23)19-39-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-14-20(16-33)4-7-28(27)37(29)17-24-10-13-38-24/h1-7,14-15,21,24H,8-13,17-19H2/t24-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 546.05 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 169090513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).