2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol

C17H18F2N6O2S — CID 150161922

IUPAC2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol
SMILESOCC(F)(F)Oc1ccc(-c2nccs2)n2nc(N3CC4CCC(C3)N4)nc12
InChIInChI=1S/C17H18F2N6O2S/c18-17(19,9-26)27-13-4-3-12(15-20-5-6-28-15)25-14(13)22-16(23-25)24-7-10-1-2-11(8-24)21-10/h3-6,10-11,21,26H,1-2,7-9H2
InChIKeyFHPVURXFKPQSRQ-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.76
Rot. Bonds5

About 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol

2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol (PubChem CID 150161922) has the molecular formula C17H18F2N6O2S and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol
PubChem CID150161922
Molecular FormulaC17H18F2N6O2S
Molecular Weight408.43 g/mol
Exact Mass408.12
IUPAC Name2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol
SMILESOCC(F)(F)Oc1ccc(-c2nccs2)n2nc(N3CC4CCC(C3)N4)nc12
InChIInChI=1S/C17H18F2N6O2S/c18-17(19,9-26)27-13-4-3-12(15-20-5-6-28-15)25-14(13)22-16(23-25)24-7-10-1-2-11(8-24)21-10/h3-6,10-11,21,26H,1-2,7-9H2
InChIKeyFHPVURXFKPQSRQ-UHFFFAOYSA-N
XLogP1.76
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol?
The IUPAC name of 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol (CID 150161922) is 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol.
What is the SMILES notation for 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol?
The canonical SMILES for 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol is OCC(F)(F)Oc1ccc(-c2nccs2)n2nc(N3CC4CCC(C3)N4)nc12.
What is the InChIKey of 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol?
The InChIKey is FHPVURXFKPQSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O2S/c18-17(19,9-26)27-13-4-3-12(15-20-5-6-28-15)25-14(13)22-16(23-25)24-7-10-1-2-11(8-24)21-10/h3-6,10-11,21,26H,1-2,7-9H2.
What are the key properties of 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol?
2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol has a molecular weight of 408.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-2,2-difluoroethanol is sourced from PubChem (CID 150161922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).