1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C46H38F4N10O7 — CID 167697139

About 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 167697139) has the molecular formula C46H38F4N10O7 and a molecular weight of 918.86 g/mol. Its IUPAC name is 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 167697139
• Molecular Formula: C46H38F4N10O7
• Molecular Weight: 918.86 g/mol
• Exact Mass: 918.29
• IUPAC Name: 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: [C-]#[N+]c1ccc(OCc2nc(N3CCN(Cc4nc5ccc(C(=O)OC)cc5n4C[C@@H]4CCO4)C3=O)ccc2F)c(F)c1.[C-]#[N+]c1ccc(OCc2nc(N3CCNC3=O)ccc2F)c(F)c1
• InChI: InChI=1S/C30H26F2N6O5.C16H12F2N4O2/c1-33-19-4-7-26(22(32)14-19)43-17-24-21(31)5-8-27(35-24)37-11-10-36(30(37)40)16-28-34-23-6-3-18(29(39)41-2)13-25(23)38(28)15-20-9-12-42-20;1-19-10-2-4-14(12(18)8-10)24-9-13-11(17)3-5-15(21-13)22-7-6-20-16(22)23/h3-8,13-14,20H,9-12,15-17H2,2H3;2-5,8H,6-7,9H2,(H,20,23)/t20-;/m0./s1
• InChIKey: XVBXQJQSCIVUKZ-BDQAORGHSA-N
• XLogP: 7.88
• TPSA: 162.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.86
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 167697139) is 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is [C-]#[N+]c1ccc(OCc2nc(N3CCN(Cc4nc5ccc(C(=O)OC)cc5n4C[C@@H]4CCO4)C3=O)ccc2F)c(F)c1.[C-]#[N+]c1ccc(OCc2nc(N3CCNC3=O)ccc2F)c(F)c1.

What is the InChIKey of 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is XVBXQJQSCIVUKZ-BDQAORGHSA-N. The full InChI is InChI=1S/C30H26F2N6O5.C16H12F2N4O2/c1-33-19-4-7-26(22(32)14-19)43-17-24-21(31)5-8-27(35-24)37-11-10-36(30(37)40)16-28-34-23-6-3-18(29(39)41-2)13-25(23)38(28)15-20-9-12-42-20;1-19-10-2-4-14(12(18)8-10)24-9-13-11(17)3-5-15(21-13)22-7-6-20-16(22)23/h3-8,13-14,20H,9-12,15-17H2,2H3;2-5,8H,6-7,9H2,(H,20,23)/t20-;/m0./s1.

What are the key properties of 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 918.86 g/mol, XLogP of 7.88, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]imidazolidin-2-one;methyl 2-[[3-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167697139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).