2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

C33H28ClF2N3O4 — CID 166089468

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089468) has the molecular formula C33H28ClF2N3O4 and a molecular weight of 604.05 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089468
• Molecular Formula: C33H28ClF2N3O4
• Molecular Weight: 604.05 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: CC1(C)COC[C@H]1n1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H28ClF2N3O4/c1-33(2)18-42-17-29(33)39-28-13-21(32(40)41)9-11-27(28)37-30(39)14-19-6-7-20(12-24(19)35)26-4-3-5-31(38-26)43-16-22-8-10-23(34)15-25(22)36/h3-13,15,29H,14,16-18H2,1-2H3,(H,40,41)/t29-/m1/s1
• InChIKey: DWAISYZUEHSGPD-GDLZYMKVSA-N
• XLogP: 7.50
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.05
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089468) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is CC1(C)COC[C@H]1n1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

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

The InChIKey is DWAISYZUEHSGPD-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H28ClF2N3O4/c1-33(2)18-42-17-29(33)39-28-13-21(32(40)41)9-11-27(28)37-30(39)14-19-6-7-20(12-24(19)35)26-4-3-5-31(38-26)43-16-22-8-10-23(34)15-25(22)36/h3-13,15,29H,14,16-18H2,1-2H3,(H,40,41)/t29-/m1/s1.

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 604.05 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).