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

C34H28F2N4O5S — CID 166087667

About 2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]-1,3-thiazol-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]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087667) has the molecular formula C34H28F2N4O5S and a molecular weight of 642.68 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]-1,3-thiazol-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]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087667
• Molecular Formula: C34H28F2N4O5S
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.17
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC1(C#Cc2cnc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)s2)COC1
• InChI: InChI=1S/C34H28F2N4O5S/c1-34(18-43-19-34)9-7-23-15-37-32(46-23)17-45-31-4-2-3-27(39-31)24-14-25(35)21(11-26(24)36)13-30-38-28-6-5-20(33(41)42)12-29(28)40(30)16-22-8-10-44-22/h2-6,11-12,14-15,22H,8,10,13,16-19H2,1H3,(H,41,42)/t22-/m0/s1
• InChIKey: VKASGXRJWUFJSU-QFIPXVFZSA-N
• XLogP: 5.88
• TPSA: 108.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	5.88
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-[[5-[2-(3-methyloxetan-3-yl)ethynyl]-1,3-thiazol-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]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087667) is 2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]-1,3-thiazol-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]-1,3-thiazol-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]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC1(C#Cc2cnc(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]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is VKASGXRJWUFJSU-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H28F2N4O5S/c1-34(18-43-19-34)9-7-23-15-37-32(46-23)17-45-31-4-2-3-27(39-31)24-14-25(35)21(11-26(24)36)13-30-38-28-6-5-20(33(41)42)12-29(28)40(30)16-22-8-10-44-22/h2-6,11-12,14-15,22H,8,10,13,16-19H2,1H3,(H,41,42)/t22-/m0/s1.

What are the key properties of 2-[[2,5-difluoro-4-[6-[[5-[2-(3-methyloxetan-3-yl)ethynyl]-1,3-thiazol-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]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 642.68 g/mol, XLogP of 5.88, 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-[[5-[2-(3-methyloxetan-3-yl)ethynyl]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).