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

C28H41F2N7O3 — CID 171798479

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

[1-[(E)-4-(dimethylamino)but-2-enyl]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798479) has the molecular formula C28H41F2N7O3 and a molecular weight of 561.68 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enyl]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[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]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798479
• Molecular Formula: C28H41F2N7O3
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.32
• IUPAC Name: [1-[(E)-4-(dimethylamino)but-2-enyl]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCN(C/C=C/CN(C)C)C3)cc(OC(F)F)nc12
• InChI: InChI=1S/C28H41F2N7O3/c1-18(2)23-16-31-37-24(15-25(33-26(23)37)40-27(29)30)32-19-13-20-7-8-21(14-19)36(20)28(38)39-22-9-12-35(17-22)11-6-5-10-34(3)4/h5-6,15-16,18-22,27,32H,7-14,17H2,1-4H3/b6-5+
• InChIKey: YRGVZVQQNXTNEY-AATRIKPKSA-N
• XLogP: 4.19
• TPSA: 87.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
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]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[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]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798479) is [1-[(E)-4-(dimethylamino)but-2-enyl]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[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]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[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]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCN(C/C=C/CN(C)C)C3)cc(OC(F)F)nc12.

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

The InChIKey is YRGVZVQQNXTNEY-AATRIKPKSA-N. The full InChI is InChI=1S/C28H41F2N7O3/c1-18(2)23-16-31-37-24(15-25(33-26(23)37)40-27(29)30)32-19-13-20-7-8-21(14-19)36(20)28(38)39-22-9-12-35(17-22)11-6-5-10-34(3)4/h5-6,15-16,18-22,27,32H,7-14,17H2,1-4H3/b6-5+.

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

[1-[(E)-4-(dimethylamino)but-2-enyl]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-4-(dimethylamino)but-2-enyl]pyrrolidin-3-yl] 3-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).