2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

C18H17F3N6O2 — CID 53196273

IUPAC2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1ncc2c(N3CCCC3)ncnc21)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)29-13-5-3-12(4-6-13)25-15(28)10-27-17-14(9-24-27)16(22-11-23-17)26-7-1-2-8-26/h3-6,9,11H,1-2,7-8,10H2,(H,25,28)
InChIKeyUJLLKQUHKMZUIB-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.96
Rot. Bonds5

About 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 53196273) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID53196273
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1ncc2c(N3CCCC3)ncnc21)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N6O2/c19-18(20,21)29-13-5-3-12(4-6-13)25-15(28)10-27-17-14(9-24-27)16(22-11-23-17)26-7-1-2-8-26/h3-6,9,11H,1-2,7-8,10H2,(H,25,28)
InChIKeyUJLLKQUHKMZUIB-UHFFFAOYSA-N
XLogP2.96
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 53196273) is 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cn1ncc2c(N3CCCC3)ncnc21)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is UJLLKQUHKMZUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-18(20,21)29-13-5-3-12(4-6-13)25-15(28)10-27-17-14(9-24-27)16(22-11-23-17)26-7-1-2-8-26/h3-6,9,11H,1-2,7-8,10H2,(H,25,28).
What are the key properties of 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 406.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 53196273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).