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

C33H25F4N5O4S — CID 166087666

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

2-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087666) has the molecular formula C33H25F4N5O4S and a molecular weight of 663.65 g/mol. Its IUPAC name is 2-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087666
• Molecular Formula: C33H25F4N5O4S
• Molecular Weight: 663.65 g/mol
• Exact Mass: 663.16
• IUPAC Name: 2-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5nnc(C#CC6CC(F)(F)C6)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H25F4N5O4S/c34-23-13-22(25-2-1-3-29(39-25)46-17-31-41-40-30(47-31)7-4-18-14-33(36,37)15-18)24(35)10-20(23)12-28-38-26-6-5-19(32(43)44)11-27(26)42(28)16-21-8-9-45-21/h1-3,5-6,10-11,13,18,21H,8-9,12,14-17H2,(H,43,44)/t21-/m0/s1
• InChIKey: MRIZXXXDNPNTCT-NRFANRHFSA-N
• XLogP: 6.28
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.65
LogP ≤ 5	6.28
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-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087666) is 2-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]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-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5nnc(C#CC6CC(F)(F)C6)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is MRIZXXXDNPNTCT-NRFANRHFSA-N. The full InChI is InChI=1S/C33H25F4N5O4S/c34-23-13-22(25-2-1-3-29(39-25)46-17-31-41-40-30(47-31)7-4-18-14-33(36,37)15-18)24(35)10-20(23)12-28-38-26-6-5-19(32(43)44)11-27(26)42(28)16-21-8-9-45-21/h1-3,5-6,10-11,13,18,21H,8-9,12,14-17H2,(H,43,44)/t21-/m0/s1.

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

2-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 663.65 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[5-[2-(3,3-difluorocyclobutyl)ethynyl]-1,3,4-thiadiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).