4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C₂₁H₁₃F₃N₄O₂S — CID 155544039

About 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 155544039) has the molecular formula C₂₁H₁₃F₃N₄O₂S and a molecular weight of 442.42 g/mol. Its IUPAC name is 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
• PubChem CID: 155544039
• Molecular Formula: C₂₁H₁₃F₃N₄O₂S
• Molecular Weight: 442.42 g/mol
• Exact Mass: 442.07
• IUPAC Name: 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
• SMILES: O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5ccoc5c4)cnc23)cs1
• InChI: InChI=1S/C21H13F3N4O2S/c22-21(23,24)11-26-20(29)18-6-14(10-31-18)16-8-27-28-9-15(7-25-19(16)28)13-2-1-12-3-4-30-17(12)5-13/h1-10H,11H2,(H,26,29)
• InChIKey: FQTQQQOXDGYLJS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 72.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.42
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?

The IUPAC name of 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 155544039) is 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

What is the SMILES notation for 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?

The canonical SMILES for 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5ccoc5c4)cnc23)cs1.

What is the InChIKey of 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?

The InChIKey is FQTQQQOXDGYLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2S/c22-21(23,24)11-26-20(29)18-6-14(10-31-18)16-8-27-28-9-15(7-25-19(16)28)13-2-1-12-3-4-30-17(12)5-13/h1-10H,11H2,(H,26,29).

What are the key properties of 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?

4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 442.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 155544039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155544039 — identifiers, structure, computed properties (public domain)

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