2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H25ClF4N4O5 — CID 166087966

About 2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087966) has the molecular formula C33H25ClF4N4O5 and a molecular weight of 669.03 g/mol. Its IUPAC name is 2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]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-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087966
• Molecular Formula: C33H25ClF4N4O5
• Molecular Weight: 669.03 g/mol
• Exact Mass: 668.14
• IUPAC Name: 2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CNC(=O)c1cc(Cl)c(COc2cc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)ccc2F)cn1
• InChI: InChI=1S/C33H25ClF4N4O5/c1-39-32(43)27-12-22(34)19(13-40-27)15-47-29-9-16(2-3-23(29)35)21-11-24(36)17(6-25(21)37)10-30-41-31-26(38)7-18(33(44)45)8-28(31)42(30)14-20-4-5-46-20/h2-3,6-9,11-13,20H,4-5,10,14-15H2,1H3,(H,39,43)(H,44,45)/t20-/m0/s1
• InChIKey: QHUKCRUVWXMPGE-FQEVSTJZSA-N
• XLogP: 6.32
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.03
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]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-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087966) is 2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]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-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]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-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CNC(=O)c1cc(Cl)c(COc2cc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)ccc2F)cn1.

What is the InChIKey of 2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is QHUKCRUVWXMPGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H25ClF4N4O5/c1-39-32(43)27-12-22(34)19(13-40-27)15-47-29-9-16(2-3-23(29)35)21-11-24(36)17(6-25(21)37)10-30-41-31-26(38)7-18(33(44)45)8-28(31)42(30)14-20-4-5-46-20/h2-3,6-9,11-13,20H,4-5,10,14-15H2,1H3,(H,39,43)(H,44,45)/t20-/m0/s1.

What are the key properties of 2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 669.03 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).