2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C36H26F4N6O4 — CID 166088390

About 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-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]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088390) has the molecular formula C36H26F4N6O4 and a molecular weight of 682.63 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]-7-fluoro-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]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088390
• Molecular Formula: C36H26F4N6O4
• Molecular Weight: 682.63 g/mol
• Exact Mass: 682.20
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cn1cc(C#Cc2cnc(COc3cccc(-c4cc(F)c(Cc5nc6c(F)cc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)c(F)c2)cn1
• InChI: InChI=1S/C36H26F4N6O4/c1-45-17-21(16-42-45)6-5-20-9-28(39)31(41-15-20)19-50-34-4-2-3-30(43-34)25-14-26(37)22(10-27(25)38)13-33-44-35-29(40)11-23(36(47)48)12-32(35)46(33)18-24-7-8-49-24/h2-4,9-12,14-17,24H,7-8,13,18-19H2,1H3,(H,47,48)/t24-/m0/s1
• InChIKey: RCCLMJHRIBFKLM-DEOSSOPVSA-N
• XLogP: 5.84
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	5.84
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]-7-fluoro-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]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088390) is 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-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]-7-fluoro-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]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cn1cc(C#Cc2cnc(COc3cccc(-c4cc(F)c(Cc5nc6c(F)cc(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]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is RCCLMJHRIBFKLM-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H26F4N6O4/c1-45-17-21(16-42-45)6-5-20-9-28(39)31(41-15-20)19-50-34-4-2-3-30(43-34)25-14-26(37)22(10-27(25)38)13-33-44-35-29(40)11-23(36(47)48)12-32(35)46(33)18-24-7-8-49-24/h2-4,9-12,14-17,24H,7-8,13,18-19H2,1H3,(H,47,48)/t24-/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]-7-fluoro-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]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 682.63 g/mol, XLogP of 5.84, 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]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).