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

C35H26F2N6O4 — CID 166088214

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

2-[[2,5-difluoro-4-[6-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088214) has the molecular formula C35H26F2N6O4 and a molecular weight of 632.63 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-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-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088214
• Molecular Formula: C35H26F2N6O4
• Molecular Weight: 632.63 g/mol
• Exact Mass: 632.20
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#Cc6cn[nH]c6)nc5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C35H26F2N6O4/c36-28-15-27(30-2-1-3-34(42-30)47-20-22-5-8-25(38-16-22)7-4-21-17-39-40-18-21)29(37)12-24(28)14-33-41-31-9-6-23(35(44)45)13-32(31)43(33)19-26-10-11-46-26/h1-3,5-6,8-9,12-13,15-18,26H,10-11,14,19-20H2,(H,39,40)(H,44,45)/t26-/m0/s1
• InChIKey: FCOWENGMPBWGTC-SANMLTNESA-N
• XLogP: 5.55
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-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-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088214) is 2-[[2,5-difluoro-4-[6-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-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-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-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-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#Cc6cn[nH]c6)nc5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is FCOWENGMPBWGTC-SANMLTNESA-N. The full InChI is InChI=1S/C35H26F2N6O4/c36-28-15-27(30-2-1-3-34(42-30)47-20-22-5-8-25(38-16-22)7-4-21-17-39-40-18-21)29(37)12-24(28)14-33-41-31-9-6-23(35(44)45)13-32(31)43(33)19-26-10-11-46-26/h1-3,5-6,8-9,12-13,15-18,26H,10-11,14,19-20H2,(H,39,40)(H,44,45)/t26-/m0/s1.

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

2-[[2,5-difluoro-4-[6-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 632.63 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[6-[2-(1H-pyrazol-4-yl)ethynyl]-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).