2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C33H25ClF5N5O5 — CID 175524300

About 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524300) has the molecular formula C33H25ClF5N5O5 and a molecular weight of 702.04 g/mol. Its IUPAC name is 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524300
• Molecular Formula: C33H25ClF5N5O5
• Molecular Weight: 702.04 g/mol
• Exact Mass: 701.15
• IUPAC Name: 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(C(=O)NC(F)C(F)F)cc5Cl)n4)cc3F)n(CC3CCO3)c2c1
• InChI: InChI=1S/C33H25ClF5N5O5/c34-21-12-26(32(45)43-31(39)30(37)38)40-13-18(21)15-49-29-3-1-2-24(42-29)20-11-22(35)17(8-23(20)36)10-28-41-25-5-4-16(33(46)47)9-27(25)44(28)14-19-6-7-48-19/h1-5,8-9,11-13,19,30-31H,6-7,10,14-15H2,(H,43,45)(H,46,47)
• InChIKey: DYHSMMZNOFIIFL-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.04
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524300) is 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(C(=O)NC(F)C(F)F)cc5Cl)n4)cc3F)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is DYHSMMZNOFIIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF5N5O5/c34-21-12-26(32(45)43-31(39)30(37)38)40-13-18(21)15-49-29-3-1-2-24(42-29)20-11-22(35)17(8-23(20)36)10-28-41-25-5-4-16(33(46)47)9-27(25)44(28)14-19-6-7-48-19/h1-5,8-9,11-13,19,30-31H,6-7,10,14-15H2,(H,43,45)(H,46,47).

What are the key properties of 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 702.04 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-chloro-6-(1,2,2-trifluoroethylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).