2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid

C34H24F6N4O4 — CID 166089225

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 166089225) has the molecular formula C34H24F6N4O4 and a molecular weight of 666.58 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
• PubChem CID: 166089225
• Molecular Formula: C34H24F6N4O4
• Molecular Weight: 666.58 g/mol
• Exact Mass: 666.17
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
• SMILES: CC1(C)COC[C@H]1n1c(Cc2c(F)cc(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)c(F)c2F)nc2c(F)cc(C(=O)O)cc21
• InChI: InChI=1S/C34H24F6N4O4/c1-34(2)15-47-14-27(34)44-26-9-18(33(45)46)8-24(38)31(26)43-28(44)11-19-23(37)10-20(30(40)29(19)39)25-6-5-21(35)32(42-25)48-13-17-4-3-16(12-41)7-22(17)36/h3-10,27H,11,13-15H2,1-2H3,(H,45,46)/t27-/m1/s1
• InChIKey: RDSMTNHNGGIAMR-HHHXNRCGSA-N
• XLogP: 7.27
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid (CID 166089225) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid is CC1(C)COC[C@H]1n1c(Cc2c(F)cc(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)c(F)c2F)nc2c(F)cc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid?

The InChIKey is RDSMTNHNGGIAMR-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H24F6N4O4/c1-34(2)15-47-14-27(34)44-26-9-18(33(45)46)8-24(38)31(26)43-28(44)11-19-23(37)10-20(30(40)29(19)39)25-6-5-21(35)32(42-25)48-13-17-4-3-16(12-41)7-22(17)36/h3-10,27H,11,13-15H2,1-2H3,(H,45,46)/t27-/m1/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 666.58 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).