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

C33H27Cl2F2N3O4 — CID 166089111

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

2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089111) has the molecular formula C33H27Cl2F2N3O4 and a molecular weight of 638.50 g/mol. Its IUPAC name is 2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089111
• Molecular Formula: C33H27Cl2F2N3O4
• Molecular Weight: 638.50 g/mol
• Exact Mass: 637.13
• IUPAC Name: 2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: CC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)c(Cl)c4)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H27Cl2F2N3O4/c1-33(2)17-43-16-29(33)40-28-12-19(32(41)42)7-9-27(28)38-30(40)13-20-11-25(37)21(14-24(20)36)26-4-3-5-31(39-26)44-15-18-6-8-22(34)23(35)10-18/h3-12,14,29H,13,15-17H2,1-2H3,(H,41,42)/t29-/m1/s1
• InChIKey: BNASMXCRVCCVDP-GDLZYMKVSA-N
• XLogP: 8.15
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.50
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089111) is 2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is CC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)c(Cl)c4)n3)cc2F)nc2ccc(C(=O)O)cc21.

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

The InChIKey is BNASMXCRVCCVDP-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H27Cl2F2N3O4/c1-33(2)17-43-16-29(33)40-28-12-19(32(41)42)7-9-27(28)38-30(40)13-20-11-25(37)21(14-24(20)36)26-4-3-5-31(39-26)44-15-18-6-8-22(34)23(35)10-18/h3-12,14,29H,13,15-17H2,1-2H3,(H,41,42)/t29-/m1/s1.

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

2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 638.50 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).