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

C31H26ClFN4O4 — CID 155203078

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

methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155203078) has the molecular formula C31H26ClFN4O4 and a molecular weight of 573.02 g/mol. Its IUPAC name is methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 155203078
• Molecular Formula: C31H26ClFN4O4
• Molecular Weight: 573.02 g/mol
• Exact Mass: 572.16
• IUPAC Name: methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)nc3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H26ClFN4O4/c1-39-31(38)20-7-10-27-28(14-20)37(17-23-11-12-40-23)29(35-27)13-19-5-9-25(34-16-19)26-3-2-4-30(36-26)41-18-21-6-8-22(32)15-24(21)33/h2-10,14-16,23H,11-13,17-18H2,1H3/t23-/m0/s1
• InChIKey: VGUJPCPKQZNPGX-QHCPKHFHSA-N
• XLogP: 6.03
• TPSA: 88.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 155203078) is methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)nc3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is VGUJPCPKQZNPGX-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H26ClFN4O4/c1-39-31(38)20-7-10-27-28(14-20)37(17-23-11-12-40-23)29(35-27)13-19-5-9-25(34-16-19)26-3-2-4-30(36-26)41-18-21-6-8-22(32)15-24(21)33/h2-10,14-16,23H,11-13,17-18H2,1H3/t23-/m0/s1.

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

methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 573.02 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155203078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).