methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C31H26ClFN4O5 — CID 166715616

About methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 166715616) has the molecular formula C31H26ClFN4O5 and a molecular weight of 589.02 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 166715616
• Molecular Formula: C31H26ClFN4O5
• Molecular Weight: 589.02 g/mol
• Exact Mass: 588.16
• IUPAC Name: methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(COc3cc(-c4cccc(OCc5ccc(Cl)cc5F)n4)ccn3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H26ClFN4O5/c1-39-31(38)20-6-8-26-27(13-20)37(16-23-10-12-40-23)28(35-26)18-42-30-14-19(9-11-34-30)25-3-2-4-29(36-25)41-17-21-5-7-22(32)15-24(21)33/h2-9,11,13-15,23H,10,12,16-18H2,1H3/t23-/m0/s1
• InChIKey: UGPJOSBTVQKBBR-QHCPKHFHSA-N
• XLogP: 6.02
• TPSA: 97.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.02
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 166715616) is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(COc3cc(-c4cccc(OCc5ccc(Cl)cc5F)n4)ccn3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is UGPJOSBTVQKBBR-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H26ClFN4O5/c1-39-31(38)20-6-8-26-27(13-20)37(16-23-10-12-40-23)28(35-26)18-42-30-14-19(9-11-34-30)25-3-2-4-29(36-25)41-17-21-5-7-22(32)15-24(21)33/h2-9,11,13-15,23H,10,12,16-18H2,1H3/t23-/m0/s1.

What are the key properties of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 589.02 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166715616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).