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

C21H14F3N5OS — CID 59603958

IUPAC4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5[nH]ccc5c4)cnc23)cs1
InChIInChI=1S/C21H14F3N5OS/c22-21(23,24)11-27-20(30)18-6-14(10-31-18)16-8-28-29-9-15(7-26-19(16)29)12-1-2-17-13(5-12)3-4-25-17/h1-10,25H,11H2,(H,27,30)
InChIKeyZYICNBNHELHROV-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.90
Rot. Bonds4

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

4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 59603958) has the molecular formula C21H14F3N5OS and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID59603958
Molecular FormulaC21H14F3N5OS
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC Name4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5[nH]ccc5c4)cnc23)cs1
InChIInChI=1S/C21H14F3N5OS/c22-21(23,24)11-27-20(30)18-6-14(10-31-18)16-8-28-29-9-15(7-26-19(16)29)12-1-2-17-13(5-12)3-4-25-17/h1-10,25H,11H2,(H,27,30)
InChIKeyZYICNBNHELHROV-UHFFFAOYSA-N
XLogP4.90
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 59603958) is 4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[6-(1H-indol-5-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(-c4ccc5[nH]ccc5c4)cnc23)cs1.
What is the InChIKey of 4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is ZYICNBNHELHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5OS/c22-21(23,24)11-27-20(30)18-6-14(10-31-18)16-8-28-29-9-15(7-26-19(16)29)12-1-2-17-13(5-12)3-4-25-17/h1-10,25H,11H2,(H,27,30).
What are the key properties of 4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 59603958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).