[1-[(E)-4-(dimethylamino)but-2-enoyl]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

C28H36F6N8O4 — CID 171798361

IUPAC[1-[(E)-4-(dimethylamino)but-2-enoyl]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)/C=C/CN(C)C)C3)nc(OC(C(F)(F)F)C(F)(F)F)nc12
InChIInChI=1S/C28H36F6N8O4/c1-15(2)20-12-35-42-22(20)37-25(46-23(27(29,30)31)28(32,33)34)38-24(42)36-16-10-17-7-8-18(11-16)41(17)26(44)45-19-13-40(14-19)21(43)6-5-9-39(3)4/h5-6,12,15-19,23H,7-11,13-14H2,1-4H3,(H,36,37,38)/b6-5+
InChIKeyAMJLCEMBBUAAOG-AATRIKPKSA-N
MW662.64 g/mol
LogP3.99
Rot. Bonds9

About [1-[(E)-4-(dimethylamino)but-2-enoyl]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-[(E)-4-(dimethylamino)but-2-enoyl]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 171798361) has the molecular formula C28H36F6N8O4 and a molecular weight of 662.64 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enoyl]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-[(E)-4-(dimethylamino)but-2-enoyl]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 CID171798361
Molecular FormulaC28H36F6N8O4
Molecular Weight662.64 g/mol
Exact Mass662.28
IUPAC Name[1-[(E)-4-(dimethylamino)but-2-enoyl]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)/C=C/CN(C)C)C3)nc(OC(C(F)(F)F)C(F)(F)F)nc12
InChIInChI=1S/C28H36F6N8O4/c1-15(2)20-12-35-42-22(20)37-25(46-23(27(29,30)31)28(32,33)34)38-24(42)36-16-10-17-7-8-18(11-16)41(17)26(44)45-19-13-40(14-19)21(43)6-5-9-39(3)4/h5-6,12,15-19,23H,7-11,13-14H2,1-4H3,(H,36,37,38)/b6-5+
InChIKeyAMJLCEMBBUAAOG-AATRIKPKSA-N
XLogP3.99
TPSA117.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[(E)-4-(dimethylamino)but-2-enoyl]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-[(E)-4-(dimethylamino)but-2-enoyl]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-[(E)-4-(dimethylamino)but-2-enoyl]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 171798361) is [1-[(E)-4-(dimethylamino)but-2-enoyl]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-[(E)-4-(dimethylamino)but-2-enoyl]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-[(E)-4-(dimethylamino)but-2-enoyl]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)/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]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 AMJLCEMBBUAAOG-AATRIKPKSA-N. The full InChI is InChI=1S/C28H36F6N8O4/c1-15(2)20-12-35-42-22(20)37-25(46-23(27(29,30)31)28(32,33)34)38-24(42)36-16-10-17-7-8-18(11-16)41(17)26(44)45-19-13-40(14-19)21(43)6-5-9-39(3)4/h5-6,12,15-19,23H,7-11,13-14H2,1-4H3,(H,36,37,38)/b6-5+.
What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enoyl]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-[(E)-4-(dimethylamino)but-2-enoyl]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 662.64 g/mol, XLogP of 3.99, 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]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 171798361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).