1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol

C18H20F2N6O2S — CID 150739364

IUPAC1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2nccs2)n2nc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C18H20F2N6O2S/c1-17(2,27)18(19,20)28-13-4-3-12(15-21-5-6-29-15)26-14(13)23-16(24-26)25-8-10-7-11(9-25)22-10/h3-6,10-11,22,27H,7-9H2,1-2H3
InChIKeyJTNBCUCOZFZJSB-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.15
Rot. Bonds5

About 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol

1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 150739364) has the molecular formula C18H20F2N6O2S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID150739364
Molecular FormulaC18H20F2N6O2S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2nccs2)n2nc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C18H20F2N6O2S/c1-17(2,27)18(19,20)28-13-4-3-12(15-21-5-6-29-15)26-14(13)23-16(24-26)25-8-10-7-11(9-25)22-10/h3-6,10-11,22,27H,7-9H2,1-2H3
InChIKeyJTNBCUCOZFZJSB-UHFFFAOYSA-N
XLogP2.15
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (CID 150739364) is 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is CC(C)(O)C(F)(F)Oc1ccc(-c2nccs2)n2nc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is JTNBCUCOZFZJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O2S/c1-17(2,27)18(19,20)28-13-4-3-12(15-21-5-6-29-15)26-14(13)23-16(24-26)25-8-10-7-11(9-25)22-10/h3-6,10-11,22,27H,7-9H2,1-2H3.
What are the key properties of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 422.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 150739364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).