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

C19H12F4N4O4 — CID 164866505

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

2,2,2-trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866505) has the molecular formula C19H12F4N4O4 and a molecular weight of 436.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
• PubChem CID: 164866505
• Molecular Formula: C19H12F4N4O4
• Molecular Weight: 436.32 g/mol
• Exact Mass: 436.08
• IUPAC Name: 2,2,2-trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
• SMILES: O=C(OCC(F)(F)F)c1cc(F)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
• InChI: InChI=1S/C19H12F4N4O4/c20-11-4-10-5-12(31-15(10)13(6-11)18(29)30-9-19(21,22)23)7-25-17(28)14-8-26-27-3-1-2-24-16(14)27/h1-6,8H,7,9H2,(H,25,28)
• InChIKey: KDEKUQAFQHFZPW-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.32
LogP ≤ 5	3.26
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-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (CID 164866505) is 2,2,2-trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.

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

The canonical SMILES for 2,2,2-trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is O=C(OCC(F)(F)F)c1cc(F)cc2cc(CNC(=O)c3cnn4cccnc34)oc12.

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

The InChIKey is KDEKUQAFQHFZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4O4/c20-11-4-10-5-12(31-15(10)13(6-11)18(29)30-9-19(21,22)23)7-25-17(28)14-8-26-27-3-1-2-24-16(14)27/h1-6,8H,7,9H2,(H,25,28).

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

2,2,2-trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 436.32 g/mol, XLogP of 3.26, 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-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).