[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

C27H38F3N7O5 — CID 171798282

About [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

[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 (PubChem CID 171798282) has the molecular formula C27H38F3N7O5 and a molecular weight of 597.64 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 171798282
• Molecular Formula: C27H38F3N7O5
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.29
• IUPAC Name: [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
• SMILES: CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCN(C(=O)OC(C)(C)C)C3)nc(OCC(F)(F)F)nc12
• InChI: InChI=1S/C27H38F3N7O5/c1-15(2)20-12-31-37-21(20)33-23(40-14-27(28,29)30)34-22(37)32-16-10-17-6-7-18(11-16)36(17)25(39)41-19-8-9-35(13-19)24(38)42-26(3,4)5/h12,15-19H,6-11,13-14H2,1-5H3,(H,32,33,34)
• InChIKey: XXBCXQYTDNLYDX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCN(C(=O)OC(C)(C)C)C3)nc(OCC(F)(F)F)nc12.

What is the InChIKey of [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?

The InChIKey is XXBCXQYTDNLYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N7O5/c1-15(2)20-12-31-37-21(20)33-23(40-14-27(28,29)30)34-22(37)32-16-10-17-6-7-18(11-16)36(17)25(39)41-19-8-9-35(13-19)24(38)42-26(3,4)5/h12,15-19H,6-11,13-14H2,1-5H3,(H,32,33,34).

What are the key properties of [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?

[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 has a molecular weight of 597.64 g/mol, XLogP of 4.74, 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]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 is sourced from PubChem (CID 171798282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).