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

C27H37F3N8O4 — CID 171798350

IUPAC[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)/C=C/CN(C)C)C3)nc(OCC(F)(F)F)nc12
InChIInChI=1S/C27H37F3N8O4/c1-16(2)21-12-31-38-23(21)33-25(41-15-27(28,29)30)34-24(38)32-17-10-18-7-8-19(11-17)37(18)26(40)42-20-13-36(14-20)22(39)6-5-9-35(3)4/h5-6,12,16-20H,7-11,13-15H2,1-4H3,(H,32,33,34)/b6-5+
InChIKeyFZFUWCIDVITKNN-AATRIKPKSA-N
MW594.64 g/mol
LogP3.06
Rot. Bonds9

About [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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 171798350) has the molecular formula C27H37F3N8O4 and a molecular weight of 594.64 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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 CID171798350
Molecular FormulaC27H37F3N8O4
Molecular Weight594.64 g/mol
Exact Mass594.29
IUPAC Name[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)/C=C/CN(C)C)C3)nc(OCC(F)(F)F)nc12
InChIInChI=1S/C27H37F3N8O4/c1-16(2)21-12-31-38-23(21)33-25(41-15-27(28,29)30)34-24(38)32-17-10-18-7-8-19(11-17)37(18)26(40)42-20-13-36(14-20)22(39)6-5-9-35(3)4/h5-6,12,16-20H,7-11,13-15H2,1-4H3,(H,32,33,34)/b6-5+
InChIKeyFZFUWCIDVITKNN-AATRIKPKSA-N
XLogP3.06
TPSA117.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 53.06
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-[[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 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-[[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-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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 171798350) is [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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)OC3CN(C(=O)/C=C/CN(C)C)C3)nc(OCC(F)(F)F)nc12.
What is the InChIKey of [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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 FZFUWCIDVITKNN-AATRIKPKSA-N. The full InChI is InChI=1S/C27H37F3N8O4/c1-16(2)21-12-31-38-23(21)33-25(41-15-27(28,29)30)34-24(38)32-17-10-18-7-8-19(11-17)37(18)26(40)42-20-13-36(14-20)22(39)6-5-9-35(3)4/h5-6,12,16-20H,7-11,13-15H2,1-4H3,(H,32,33,34)/b6-5+.
What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-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 594.64 g/mol, XLogP of 3.06, 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-[[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 171798350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).