6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)

C₂₄H₁₇F₇N₄O₆-2 — CID 117075508

About 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)

6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) (PubChem CID 117075508) has the molecular formula C₂₄H₁₇F₇N₄O₆-2 and a molecular weight of 590.41 g/mol. Its IUPAC name is 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)
• PubChem CID: 117075508
• Molecular Formula: C₂₄H₁₇F₇N₄O₆-2
• Molecular Weight: 590.41 g/mol
• Exact Mass: 590.10
• IUPAC Name: 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)
• SMILES: COc1ccc2c(c1)OCC(c1nc3cc(-c4cn[nH]c4)c(F)cc3[nH]1)C2.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C20H17FN4O2.2C2HF3O2/c1-26-14-3-2-11-4-12(10-27-19(11)5-14)20-24-17-6-15(13-8-22-23-9-13)16(21)7-18(17)25-20;2*3-2(4,5)1(6)7/h2-3,5-9,12H,4,10H2,1H3,(H,22,23)(H,24,25);2*(H,6,7)/p-2
• InChIKey: RDVLULGZQZPCHW-UHFFFAOYSA-L
• XLogP: 2.42
• TPSA: 156.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.41
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) (CID 117075508) is 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) is COc1ccc2c(c1)OCC(c1nc3cc(-c4cn[nH]c4)c(F)cc3[nH]1)C2.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)?

The InChIKey is RDVLULGZQZPCHW-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17FN4O2.2C2HF3O2/c1-26-14-3-2-11-4-12(10-27-19(11)5-14)20-24-17-6-15(13-8-22-23-9-13)16(21)7-18(17)25-20;2*3-2(4,5)1(6)7/h2-3,5-9,12H,4,10H2,1H3,(H,22,23)(H,24,25);2*(H,6,7)/p-2.

What are the key properties of 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)?

6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) has a molecular weight of 590.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 117075508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117075508 — identifiers, structure, computed properties (public domain)

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