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

C35H24F3N5O4S — CID 166088122

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

2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1,2-thiazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088122) has the molecular formula C35H24F3N5O4S and a molecular weight of 667.67 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1,2-thiazol-4-yl)ethynyl]-2-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-[[3-fluoro-5-[2-(1,2-thiazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088122
• Molecular Formula: C35H24F3N5O4S
• Molecular Weight: 667.67 g/mol
• Exact Mass: 667.15
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1,2-thiazol-4-yl)ethynyl]-2-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(OCc5ncc(C#Cc6cnsc6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C35H24F3N5O4S/c36-26-14-25(29-2-1-3-34(42-29)47-18-31-28(38)10-20(15-39-31)4-5-21-16-40-48-19-21)27(37)11-23(26)13-33-41-30-7-6-22(35(44)45)12-32(30)43(33)17-24-8-9-46-24/h1-3,6-7,10-12,14-16,19,24H,8-9,13,17-18H2,(H,44,45)/t24-/m0/s1
• InChIKey: IFPHYXXYUXHAFW-DEOSSOPVSA-N
• XLogP: 6.42
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	6.42
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-(1,2-thiazol-4-yl)ethynyl]-2-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-[[3-fluoro-5-[2-(1,2-thiazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088122) is 2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1,2-thiazol-4-yl)ethynyl]-2-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-[[3-fluoro-5-[2-(1,2-thiazol-4-yl)ethynyl]-2-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-[[3-fluoro-5-[2-(1,2-thiazol-4-yl)ethynyl]-2-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(OCc5ncc(C#Cc6cnsc6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is IFPHYXXYUXHAFW-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H24F3N5O4S/c36-26-14-25(29-2-1-3-34(42-29)47-18-31-28(38)10-20(15-39-31)4-5-21-16-40-48-19-21)27(37)11-23(26)13-33-41-30-7-6-22(35(44)45)12-32(30)43(33)17-24-8-9-46-24/h1-3,6-7,10-12,14-16,19,24H,8-9,13,17-18H2,(H,44,45)/t24-/m0/s1.

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

2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1,2-thiazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 667.67 g/mol, XLogP of 6.42, 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-(1,2-thiazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).