5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H17F3N6OS — CID 122516669

IUPAC5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccsc1C(F)(F)F)c1cnn2ccc(N3CC4CCC3CN4)nc12
InChIInChI=1S/C18H17F3N6OS/c19-18(20,21)15-13(4-6-29-15)24-17(28)12-8-23-27-5-3-14(25-16(12)27)26-9-10-1-2-11(26)7-22-10/h3-6,8,10-11,22H,1-2,7,9H2,(H,24,28)
InChIKeyJMJHMZGWPHWLLJ-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.00
Rot. Bonds3

About 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122516669) has the molecular formula C18H17F3N6OS and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122516669
Molecular FormulaC18H17F3N6OS
Molecular Weight422.44 g/mol
Exact Mass422.11
IUPAC Name5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccsc1C(F)(F)F)c1cnn2ccc(N3CC4CCC3CN4)nc12
InChIInChI=1S/C18H17F3N6OS/c19-18(20,21)15-13(4-6-29-15)24-17(28)12-8-23-27-5-3-14(25-16(12)27)26-9-10-1-2-11(26)7-22-10/h3-6,8,10-11,22H,1-2,7,9H2,(H,24,28)
InChIKeyJMJHMZGWPHWLLJ-UHFFFAOYSA-N
XLogP3.00
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122516669) is 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccsc1C(F)(F)F)c1cnn2ccc(N3CC4CCC3CN4)nc12.
What is the InChIKey of 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JMJHMZGWPHWLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6OS/c19-18(20,21)15-13(4-6-29-15)24-17(28)12-8-23-27-5-3-14(25-16(12)27)26-9-10-1-2-11(26)7-22-10/h3-6,8,10-11,22H,1-2,7,9H2,(H,24,28).
What are the key properties of 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122516669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).