6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

C26H20F6N6O5 — CID 117075618

About 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075618) has the molecular formula C26H20F6N6O5 and a molecular weight of 610.47 g/mol. Its IUPAC name is 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117075618
• Molecular Formula: C26H20F6N6O5
• Molecular Weight: 610.47 g/mol
• Exact Mass: 610.14
• IUPAC Name: 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2c(cc1-c1cn[nH]c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)CO2
• InChI: InChI=1S/C22H18N6O.2C2HF3O2/c1-3-19-20(7-14(1)18-10-25-26-11-18)28-22(27-19)16-6-15-5-13(17-8-23-24-9-17)2-4-21(15)29-12-16;2*3-2(4,5)1(6)7/h1-5,7-11,16H,6,12H2,(H,23,24)(H,25,26)(H,27,28);2*(H,6,7)
• InChIKey: IOOQRBFWHNOTND-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 169.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.47
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 117075618) is 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2c(cc1-c1cn[nH]c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)CO2.

What is the InChIKey of 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IOOQRBFWHNOTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O.2C2HF3O2/c1-3-19-20(7-14(1)18-10-25-26-11-18)28-22(27-19)16-6-15-5-13(17-8-23-24-9-17)2-4-21(15)29-12-16;2*3-2(4,5)1(6)7/h1-5,7-11,16H,6,12H2,(H,23,24)(H,25,26)(H,27,28);2*(H,6,7).

What are the key properties of 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 610.47 g/mol, XLogP of 5.33, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).