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

C27H35F6N7O5 — CID 171798454

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)OC(C)(C)C)C3)nc(OC(C(F)(F)F)C(F)(F)F)nc12
InChIInChI=1S/C27H35F6N7O5/c1-13(2)18-10-34-40-19(18)36-22(44-20(26(28,29)30)27(31,32)33)37-21(40)35-14-8-15-6-7-16(9-14)39(15)24(42)43-17-11-38(12-17)23(41)45-25(3,4)5/h10,13-17,20H,6-9,11-12H2,1-5H3,(H,35,36,37)
InChIKeyFZKDKTDXPBOOOU-UHFFFAOYSA-N
MW651.61 g/mol
LogP5.28
Rot. Bonds6

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

[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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 (PubChem CID 171798454) has the molecular formula C27H35F6N7O5 and a molecular weight of 651.61 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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
PubChem CID171798454
Molecular FormulaC27H35F6N7O5
Molecular Weight651.61 g/mol
Exact Mass651.26
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)OC(C)(C)C)C3)nc(OC(C(F)(F)F)C(F)(F)F)nc12
InChIInChI=1S/C27H35F6N7O5/c1-13(2)18-10-34-40-19(18)36-22(44-20(26(28,29)30)27(31,32)33)37-21(40)35-14-8-15-6-7-16(9-14)39(15)24(42)43-17-11-38(12-17)23(41)45-25(3,4)5/h10,13-17,20H,6-9,11-12H2,1-5H3,(H,35,36,37)
InChIKeyFZKDKTDXPBOOOU-UHFFFAOYSA-N
XLogP5.28
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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 171798454) is [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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 is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)OC(C)(C)C)C3)nc(OC(C(F)(F)F)C(F)(F)F)nc12.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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?
The InChIKey is FZKDKTDXPBOOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F6N7O5/c1-13(2)18-10-34-40-19(18)36-22(44-20(26(28,29)30)27(31,32)33)37-21(40)35-14-8-15-6-7-16(9-14)39(15)24(42)43-17-11-38(12-17)23(41)45-25(3,4)5/h10,13-17,20H,6-9,11-12H2,1-5H3,(H,35,36,37).
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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?
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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 has a molecular weight of 651.61 g/mol, XLogP of 5.28, 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-[[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 is sourced from PubChem (CID 171798454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).