2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H28FN5O4 — CID 155612976

About 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155612976) has the molecular formula C31H28FN5O4 and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 155612976
• Molecular Formula: C31H28FN5O4
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.21
• IUPAC Name: 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C31H28FN5O4/c1-33-23-7-5-22(25(32)16-23)19-41-30-4-2-3-26(35-30)20-9-12-36(13-10-20)18-29-34-27-8-6-21(31(38)39)15-28(27)37(29)17-24-11-14-40-24/h2-9,15-16,24H,10-14,17-19H2,(H,38,39)/t24-/m0/s1
• InChIKey: PTXUWERWHDYEPA-DEOSSOPVSA-N
• XLogP: 5.48
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 155612976) is 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is PTXUWERWHDYEPA-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H28FN5O4/c1-33-23-7-5-22(25(32)16-23)19-41-30-4-2-3-26(35-30)20-9-12-36(13-10-20)18-29-34-27-8-6-21(31(38)39)15-28(27)37(29)17-24-11-14-40-24/h2-9,15-16,24H,10-14,17-19H2,(H,38,39)/t24-/m0/s1.

What are the key properties of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 553.59 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155612976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).