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

C35H29F2N3O5S — CID 166087657

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

2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087657) has the molecular formula C35H29F2N3O5S and a molecular weight of 641.70 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]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-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087657
• Molecular Formula: C35H29F2N3O5S
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.18
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC1(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)s2)COC1
• InChI: InChI=1S/C35H29F2N3O5S/c1-35(19-43-20-35)11-9-24-6-7-25(46-24)18-45-33-4-2-3-29(39-33)26-16-27(36)22(13-28(26)37)15-32-38-30-8-5-21(34(41)42)14-31(30)40(32)17-23-10-12-44-23/h2-8,13-14,16,23H,10,12,15,17-20H2,1H3,(H,41,42)/t23-/m0/s1
• InChIKey: GPKUMDGHMTUVBA-QHCPKHFHSA-N
• XLogP: 6.48
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
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-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]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-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087657) is 2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]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-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]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-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC1(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)s2)COC1.

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

The InChIKey is GPKUMDGHMTUVBA-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H29F2N3O5S/c1-35(19-43-20-35)11-9-24-6-7-25(46-24)18-45-33-4-2-3-29(39-33)26-16-27(36)22(13-28(26)37)15-32-38-30-8-5-21(34(41)42)14-31(30)40(32)17-23-10-12-44-23/h2-8,13-14,16,23H,10,12,15,17-20H2,1H3,(H,41,42)/t23-/m0/s1.

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

2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 641.70 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]thiophen-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).