2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate

C20H14F4N4O4 — CID 164866689

About 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate

2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate (PubChem CID 164866689) has the molecular formula C20H14F4N4O4 and a molecular weight of 450.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate
• PubChem CID: 164866689
• Molecular Formula: C20H14F4N4O4
• Molecular Weight: 450.35 g/mol
• Exact Mass: 450.10
• IUPAC Name: 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate
• SMILES: CC(NC(=O)c1cnn2cccnc12)c1cc2cc(F)cc(C(=O)OCC(F)(F)F)c2o1
• InChI: InChI=1S/C20H14F4N4O4/c1-10(27-18(29)14-8-26-28-4-2-3-25-17(14)28)15-6-11-5-12(21)7-13(16(11)32-15)19(30)31-9-20(22,23)24/h2-8,10H,9H2,1H3,(H,27,29)
• InChIKey: MLAQFNLFZNWXCK-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.35
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate (CID 164866689) is 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate is CC(NC(=O)c1cnn2cccnc12)c1cc2cc(F)cc(C(=O)OCC(F)(F)F)c2o1.

What is the InChIKey of 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate?

The InChIKey is MLAQFNLFZNWXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O4/c1-10(27-18(29)14-8-26-28-4-2-3-25-17(14)28)15-6-11-5-12(21)7-13(16(11)32-15)19(30)31-9-20(22,23)24/h2-8,10H,9H2,1H3,(H,27,29).

What are the key properties of 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate?

2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 5-fluoro-2-[1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).