[1-[(2-methylpropan-2-yl)oxycarbonyl]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

C26H36F3N7O5 — CID 171798298

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]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
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)OC(C)(C)C)C3)nc(OCC(F)(F)F)nc12
InChIInChI=1S/C26H36F3N7O5/c1-14(2)19-10-30-36-20(19)32-22(39-13-26(27,28)29)33-21(36)31-15-8-16-6-7-17(9-15)35(16)24(38)40-18-11-34(12-18)23(37)41-25(3,4)5/h10,14-18H,6-9,11-13H2,1-5H3,(H,31,32,33)
InChIKeyIBYRHGKJARBAHU-UHFFFAOYSA-N
MW583.61 g/mol
LogP4.35
Rot. Bonds6

About [1-[(2-methylpropan-2-yl)oxycarbonyl]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

[1-[(2-methylpropan-2-yl)oxycarbonyl]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 171798298) has the molecular formula C26H36F3N7O5 and a molecular weight of 583.61 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]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 Name[1-[(2-methylpropan-2-yl)oxycarbonyl]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 CID171798298
Molecular FormulaC26H36F3N7O5
Molecular Weight583.61 g/mol
Exact Mass583.27
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]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
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)OC(C)(C)C)C3)nc(OCC(F)(F)F)nc12
InChIInChI=1S/C26H36F3N7O5/c1-14(2)19-10-30-36-20(19)32-22(39-13-26(27,28)29)33-21(36)31-15-8-16-6-7-17(9-15)35(16)24(38)40-18-11-34(12-18)23(37)41-25(3,4)5/h10,14-18H,6-9,11-13H2,1-5H3,(H,31,32,33)
InChIKeyIBYRHGKJARBAHU-UHFFFAOYSA-N
XLogP4.35
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]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 [1-[(2-methylpropan-2-yl)oxycarbonyl]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 171798298) is [1-[(2-methylpropan-2-yl)oxycarbonyl]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 [1-[(2-methylpropan-2-yl)oxycarbonyl]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 [1-[(2-methylpropan-2-yl)oxycarbonyl]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)OC3CN(C(=O)OC(C)(C)C)C3)nc(OCC(F)(F)F)nc12.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]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 IBYRHGKJARBAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N7O5/c1-14(2)19-10-30-36-20(19)32-22(39-13-26(27,28)29)33-21(36)31-15-8-16-6-7-17(9-15)35(16)24(38)40-18-11-34(12-18)23(37)41-25(3,4)5/h10,14-18H,6-9,11-13H2,1-5H3,(H,31,32,33).
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]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?
[1-[(2-methylpropan-2-yl)oxycarbonyl]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 583.61 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]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 171798298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).