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

C36H27ClF2N6O4 — CID 166088630

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

2-[[4-[6-[[2-chloro-6-[2-(1-methylpyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088630) has the molecular formula C36H27ClF2N6O4 and a molecular weight of 681.10 g/mol. Its IUPAC name is 2-[[4-[6-[[2-chloro-6-[2-(1-methylpyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[2-chloro-6-[2-(1-methylpyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088630
• Molecular Formula: C36H27ClF2N6O4
• Molecular Weight: 681.10 g/mol
• Exact Mass: 680.18
• IUPAC Name: 2-[[4-[6-[[2-chloro-6-[2-(1-methylpyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cn1cc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)c(Cl)n2)cn1
• InChI: InChI=1S/C36H27ClF2N6O4/c1-44-18-21(17-40-44)5-8-25-9-6-23(35(37)41-25)20-49-34-4-2-3-30(43-34)27-16-28(38)24(13-29(27)39)15-33-42-31-10-7-22(36(46)47)14-32(31)45(33)19-26-11-12-48-26/h2-4,6-7,9-10,13-14,16-18,26H,11-12,15,19-20H2,1H3,(H,46,47)/t26-/m0/s1
• InChIKey: NRRDTXWLLWZUAX-SANMLTNESA-N
• XLogP: 6.22
• 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	681.10
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[[2-chloro-6-[2-(1-methylpyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088630) is 2-[[4-[6-[[2-chloro-6-[2-(1-methylpyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[[2-chloro-6-[2-(1-methylpyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cn1cc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)c(Cl)n2)cn1.

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

The InChIKey is NRRDTXWLLWZUAX-SANMLTNESA-N. The full InChI is InChI=1S/C36H27ClF2N6O4/c1-44-18-21(17-40-44)5-8-25-9-6-23(35(37)41-25)20-49-34-4-2-3-30(43-34)27-16-28(38)24(13-29(27)39)15-33-42-31-10-7-22(36(46)47)14-32(31)45(33)19-26-11-12-48-26/h2-4,6-7,9-10,13-14,16-18,26H,11-12,15,19-20H2,1H3,(H,46,47)/t26-/m0/s1.

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

2-[[4-[6-[[2-chloro-6-[2-(1-methylpyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 681.10 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[2-chloro-6-[2-(1-methylpyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).