azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H28F3N7O3 — CID 171798493

IUPACazetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CNC3)nc(OCC(F)(F)F)nc12
InChIInChI=1S/C21H28F3N7O3/c1-11(2)16-9-26-31-17(16)28-19(33-10-21(22,23)24)29-18(31)27-12-5-13-3-4-14(6-12)30(13)20(32)34-15-7-25-8-15/h9,11-15,25H,3-8,10H2,1-2H3,(H,27,28,29)
InChIKeyLYXHPLCIJSUUAB-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.70
Rot. Bonds6

About azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798493) has the molecular formula C21H28F3N7O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameazetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798493
Molecular FormulaC21H28F3N7O3
Molecular Weight483.50 g/mol
Exact Mass483.22
IUPAC Nameazetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CNC3)nc(OCC(F)(F)F)nc12
InChIInChI=1S/C21H28F3N7O3/c1-11(2)16-9-26-31-17(16)28-19(33-10-21(22,23)24)29-18(31)27-12-5-13-3-4-14(6-12)30(13)20(32)34-15-7-25-8-15/h9,11-15,25H,3-8,10H2,1-2H3,(H,27,28,29)
InChIKeyLYXHPLCIJSUUAB-UHFFFAOYSA-N
XLogP2.70
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

[(3R)-1-[(Z)-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoyl]pyrrolidin-3-yl] 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 164164291
Tert-butyl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798163
[1-(2-Fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carboxylate
CID 171798192
[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798204
[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798222
Pyrrolidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798229
Pyrrolidin-3-yl 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798265
[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798268
(3-Methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798275
[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798279
[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798282
N-(8-azabicyclo[3.2.1]octan-3-yl)-8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 171798288

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798493) is azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CNC3)nc(OCC(F)(F)F)nc12.
What is the InChIKey of azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LYXHPLCIJSUUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O3/c1-11(2)16-9-26-31-17(16)28-19(33-10-21(22,23)24)29-18(31)27-12-5-13-3-4-14(6-12)30(13)20(32)34-15-7-25-8-15/h9,11-15,25H,3-8,10H2,1-2H3,(H,27,28,29).
What are the key properties of azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 483.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).