methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C31H30F2N6O5 — CID 166114052

About methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 166114052) has the molecular formula C31H30F2N6O5 and a molecular weight of 604.61 g/mol. Its IUPAC name is methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 166114052
• Molecular Formula: C31H30F2N6O5
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.22
• IUPAC Name: methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN(C=O)CCN(C)c3ccc(F)c(COc4ccc(C#N)cc4F)n3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C31H30F2N6O5/c1-37(29-8-5-23(32)26(36-29)18-44-28-7-3-20(15-34)13-24(28)33)10-11-38(19-40)17-30-35-25-6-4-21(31(41)42-2)14-27(25)39(30)16-22-9-12-43-22/h3-8,13-14,19,22H,9-12,16-18H2,1-2H3
• InChIKey: FJGVSAIEPFENOD-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 122.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 166114052) is methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN(C=O)CCN(C)c3ccc(F)c(COc4ccc(C#N)cc4F)n3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is FJGVSAIEPFENOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O5/c1-37(29-8-5-23(32)26(36-29)18-44-28-7-3-20(15-34)13-24(28)33)10-11-38(19-40)17-30-35-25-6-4-21(31(41)42-2)14-27(25)39(30)16-22-9-12-43-22/h3-8,13-14,19,22H,9-12,16-18H2,1-2H3.

What are the key properties of methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 604.61 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-methylamino]ethyl-formylamino]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 166114052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).