bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C40H42F3N4O8P — CID 156731078

About bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 156731078) has the molecular formula C40H42F3N4O8P and a molecular weight of 794.76 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 156731078
• Molecular Formula: C40H42F3N4O8P
• Molecular Weight: 794.76 g/mol
• Exact Mass: 794.27
• IUPAC Name: bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C)cc21
• InChI: InChI=1S/C40H42F3N4O8P/c1-39(2,3)54-56(49,55-40(4,5)6)53-24-52-38(48)26-13-14-34-35(19-26)47(15-16-50-7)36(45-34)20-28-18-32(43)29(21-31(28)42)33-9-8-10-37(46-33)51-23-27-12-11-25(22-44)17-30(27)41/h8-14,17-19,21H,15-16,20,23-24H2,1-7H3
• InChIKey: GRMIMTXEZNQTRY-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 144.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.76
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 156731078) is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C)cc21.

What is the InChIKey of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is GRMIMTXEZNQTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N4O8P/c1-39(2,3)54-56(49,55-40(4,5)6)53-24-52-38(48)26-13-14-34-35(19-26)47(15-16-50-7)36(45-34)20-28-18-32(43)29(21-31(28)42)33-9-8-10-37(46-33)51-23-27-12-11-25(22-44)17-30(27)41/h8-14,17-19,21H,15-16,20,23-24H2,1-7H3.

What are the key properties of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 794.76 g/mol, XLogP of 9.07, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 156731078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).