5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

C16H20F2N8O3S — CID 175814644

IUPAC5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2nc3cc(-c4cn[nH]c4)nc(OCC(F)F)n3n2)CC1
InChIInChI=1S/C16H20F2N8O3S/c1-30(27,28)25-4-2-11(3-5-25)21-15-23-14-6-12(10-7-19-20-8-10)22-16(26(14)24-15)29-9-13(17)18/h6-8,11,13H,2-5,9H2,1H3,(H,19,20)(H,21,24)
InChIKeyNHKOKDFPTKCKJJ-UHFFFAOYSA-N
MW442.45 g/mol
LogP0.99
Rot. Bonds7

About 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (PubChem CID 175814644) has the molecular formula C16H20F2N8O3S and a molecular weight of 442.45 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
PubChem CID175814644
Molecular FormulaC16H20F2N8O3S
Molecular Weight442.45 g/mol
Exact Mass442.13
IUPAC Name5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2nc3cc(-c4cn[nH]c4)nc(OCC(F)F)n3n2)CC1
InChIInChI=1S/C16H20F2N8O3S/c1-30(27,28)25-4-2-11(3-5-25)21-15-23-14-6-12(10-7-19-20-8-10)22-16(26(14)24-15)29-9-13(17)18/h6-8,11,13H,2-5,9H2,1H3,(H,19,20)(H,21,24)
InChIKeyNHKOKDFPTKCKJJ-UHFFFAOYSA-N
XLogP0.99
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The IUPAC name of 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (CID 175814644) is 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The canonical SMILES for 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is CS(=O)(=O)N1CCC(Nc2nc3cc(-c4cn[nH]c4)nc(OCC(F)F)n3n2)CC1.
What is the InChIKey of 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The InChIKey is NHKOKDFPTKCKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N8O3S/c1-30(27,28)25-4-2-11(3-5-25)21-15-23-14-6-12(10-7-19-20-8-10)22-16(26(14)24-15)29-9-13(17)18/h6-8,11,13H,2-5,9H2,1H3,(H,19,20)(H,21,24).
What are the key properties of 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine has a molecular weight of 442.45 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-N-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is sourced from PubChem (CID 175814644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).