2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

C20H14F4N4O4 — CID 117075280

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFc1cc(-c2cn[nH]c2)cc2[nH]c(C3COc4ccccc4O3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13FN4O2.C2HF3O2/c19-12-5-10(11-7-20-21-8-11)6-13-17(12)23-18(22-13)16-9-24-14-3-1-2-4-15(14)25-16;3-2(4,5)1(6)7/h1-8,16H,9H2,(H,20,21)(H,22,23);(H,6,7)
InChIKeyPZVQLYFZSVBCEV-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.24
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 117075280) has the molecular formula C20H14F4N4O4 and a molecular weight of 450.35 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID117075280
Molecular FormulaC20H14F4N4O4
Molecular Weight450.35 g/mol
Exact Mass450.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFc1cc(-c2cn[nH]c2)cc2[nH]c(C3COc4ccccc4O3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13FN4O2.C2HF3O2/c19-12-5-10(11-7-20-21-8-11)6-13-17(12)23-18(22-13)16-9-24-14-3-1-2-4-15(14)25-16;3-2(4,5)1(6)7/h1-8,16H,9H2,(H,20,21)(H,22,23);(H,6,7)
InChIKeyPZVQLYFZSVBCEV-UHFFFAOYSA-N
XLogP4.24
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 117075280) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is Fc1cc(-c2cn[nH]c2)cc2[nH]c(C3COc4ccccc4O3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is PZVQLYFZSVBCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2.C2HF3O2/c19-12-5-10(11-7-20-21-8-11)6-13-17(12)23-18(22-13)16-9-24-14-3-1-2-4-15(14)25-16;3-2(4,5)1(6)7/h1-8,16H,9H2,(H,20,21)(H,22,23);(H,6,7).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 450.35 g/mol, XLogP of 4.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).