[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H41F3N8O2 — CID 171798481

About [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798481) has the molecular formula C28H41F3N8O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798481
• Molecular Formula: C28H41F3N8O2
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.33
• IUPAC Name: [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C/C=C/CN(C)C)C3)cc(NCC(F)(F)F)nc12
• InChI: InChI=1S/C28H41F3N8O2/c1-18(2)23-14-33-39-25(13-24(35-26(23)39)32-17-28(29,30)31)34-19-11-20-7-8-21(12-19)38(20)27(40)41-22-15-37(16-22)10-6-5-9-36(3)4/h5-6,13-14,18-22,34H,7-12,15-17H2,1-4H3,(H,32,35)/b6-5+
• InChIKey: RJEODGNFHZATKX-AATRIKPKSA-N
• XLogP: 4.17
• TPSA: 90.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798481) is [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C/C=C/CN(C)C)C3)cc(NCC(F)(F)F)nc12.

What is the InChIKey of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is RJEODGNFHZATKX-AATRIKPKSA-N. The full InChI is InChI=1S/C28H41F3N8O2/c1-18(2)23-14-33-39-25(13-24(35-26(23)39)32-17-28(29,30)31)34-19-11-20-7-8-21(12-19)38(20)27(40)41-22-15-37(16-22)10-6-5-9-36(3)4/h5-6,13-14,18-22,34H,7-12,15-17H2,1-4H3,(H,32,35)/b6-5+.

What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 578.68 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).