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

C21H13F3N4O2S — CID 155544039

IUPAC4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5ccoc5c4)cnc23)cs1
InChIInChI=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)
InChIKeyFQTQQQOXDGYLJS-UHFFFAOYSA-N
MW442.42 g/mol
LogP5.16
Rot. Bonds4

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 Name4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID155544039
Molecular FormulaC21H13F3N4O2S
Molecular Weight442.42 g/mol
Exact Mass442.07
IUPAC Name4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5ccoc5c4)cnc23)cs1
InChIInChI=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)
InChIKeyFQTQQQOXDGYLJS-UHFFFAOYSA-N
XLogP5.16
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).