[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

C29H38F6N8O4 — CID 171798279

About [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

[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 (PubChem CID 171798279) has the molecular formula C29H38F6N8O4 and a molecular weight of 676.66 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 171798279
• Molecular Formula: C29H38F6N8O4
• Molecular Weight: 676.66 g/mol
• Exact Mass: 676.29
• IUPAC Name: [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
• SMILES: CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCN(C(=O)/C=C/CN(C)C)C3)nc(OC(C(F)(F)F)C(F)(F)F)nc12
• InChI: InChI=1S/C29H38F6N8O4/c1-16(2)21-14-36-43-23(21)38-26(47-24(28(30,31)32)29(33,34)35)39-25(43)37-17-12-18-7-8-19(13-17)42(18)27(45)46-20-9-11-41(15-20)22(44)6-5-10-40(3)4/h5-6,14,16-20,24H,7-13,15H2,1-4H3,(H,37,38,39)/b6-5+
• InChIKey: NYRQXFZDQFMWCZ-AATRIKPKSA-N
• XLogP: 4.38
• TPSA: 117.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.66
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

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

What is the InChIKey of [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?

The InChIKey is NYRQXFZDQFMWCZ-AATRIKPKSA-N. The full InChI is InChI=1S/C29H38F6N8O4/c1-16(2)21-14-36-43-23(21)38-26(47-24(28(30,31)32)29(33,34)35)39-25(43)37-17-12-18-7-8-19(13-17)42(18)27(45)46-20-9-11-41(15-20)22(44)6-5-10-40(3)4/h5-6,14,16-20,24H,7-13,15H2,1-4H3,(H,37,38,39)/b6-5+.

What are the key properties of [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?

[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 has a molecular weight of 676.66 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 171798279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).