2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H23F6N5O4S — CID 166088273

About 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088273) has the molecular formula C33H23F6N5O4S and a molecular weight of 699.63 g/mol. Its IUPAC name is 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088273
• Molecular Formula: C33H23F6N5O4S
• Molecular Weight: 699.63 g/mol
• Exact Mass: 699.14
• IUPAC Name: 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ncc(-c6cnn(C(F)F)c6)s5)c4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H23F6N5O4S/c34-22-2-1-16(8-27(22)48-15-30-40-12-28(49-30)19-11-41-44(13-19)33(38)39)21-10-23(35)17(5-24(21)36)9-29-42-31-25(37)6-18(32(45)46)7-26(31)43(29)14-20-3-4-47-20/h1-2,5-8,10-13,20,33H,3-4,9,14-15H2,(H,45,46)/t20-/m0/s1
• InChIKey: NDNCAPSMDQQUAP-FQEVSTJZSA-N
• XLogP: 7.63
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.63
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088273) is 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ncc(-c6cnn(C(F)F)c6)s5)c4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is NDNCAPSMDQQUAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H23F6N5O4S/c34-22-2-1-16(8-27(22)48-15-30-40-12-28(49-30)19-11-41-44(13-19)33(38)39)21-10-23(35)17(5-24(21)36)9-29-42-31-25(37)6-18(32(45)46)7-26(31)43(29)14-20-3-4-47-20/h1-2,5-8,10-13,20,33H,3-4,9,14-15H2,(H,45,46)/t20-/m0/s1.

What are the key properties of 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 699.63 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3-thiazol-2-yl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).