2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C36H27F3N6O4 — CID 166087656

About 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087656) has the molecular formula C36H27F3N6O4 and a molecular weight of 664.64 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087656
• Molecular Formula: C36H27F3N6O4
• Molecular Weight: 664.64 g/mol
• Exact Mass: 664.20
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cn1cc(C#Cc2cnc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)c(F)c2)cn1
• InChI: InChI=1S/C36H27F3N6O4/c1-44-18-22(17-41-44)6-5-21-11-29(39)32(40-16-21)20-49-35-4-2-3-30(43-35)26-15-27(37)24(12-28(26)38)14-34-42-31-8-7-23(36(46)47)13-33(31)45(34)19-25-9-10-48-25/h2-4,7-8,11-13,15-18,25H,9-10,14,19-20H2,1H3,(H,46,47)/t25-/m0/s1
• InChIKey: FVICIPIMYWNIGT-VWLOTQADSA-N
• XLogP: 5.70
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087656) is 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cn1cc(C#Cc2cnc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)c(F)c2)cn1.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is FVICIPIMYWNIGT-VWLOTQADSA-N. The full InChI is InChI=1S/C36H27F3N6O4/c1-44-18-22(17-41-44)6-5-21-11-29(39)32(40-16-21)20-49-35-4-2-3-30(43-35)26-15-27(37)24(12-28(26)38)14-34-42-31-8-7-23(36(46)47)13-33(31)45(34)19-25-9-10-48-25/h2-4,7-8,11-13,15-18,25H,9-10,14,19-20H2,1H3,(H,46,47)/t25-/m0/s1.

What are the key properties of 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 664.64 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).