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

C27H36F3N7O3 — CID 171798372

IUPAC[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-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)cc(C(F)(F)F)nc12
InChIInChI=1S/C27H36F3N7O3/c1-16(2)21-13-31-37-23(12-22(27(28,29)30)33-25(21)37)32-17-10-18-7-8-19(11-17)36(18)26(39)40-20-14-35(15-20)24(38)6-5-9-34(3)4/h5-6,12-13,16-20,32H,7-11,14-15H2,1-4H3/b6-5+
InChIKeyBHEUFUFSPIGMHM-AATRIKPKSA-N
MW563.63 g/mol
LogP3.74
Rot. Bonds7

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

[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798372) has the molecular formula C27H36F3N7O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)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-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798372
Molecular FormulaC27H36F3N7O3
Molecular Weight563.63 g/mol
Exact Mass563.28
IUPAC Name[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-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)cc(C(F)(F)F)nc12
InChIInChI=1S/C27H36F3N7O3/c1-16(2)21-13-31-37-23(12-22(27(28,29)30)33-25(21)37)32-17-10-18-7-8-19(11-17)36(18)26(39)40-20-14-35(15-20)24(38)6-5-9-34(3)4/h5-6,12-13,16-20,32H,7-11,14-15H2,1-4H3/b6-5+
InChIKeyBHEUFUFSPIGMHM-AATRIKPKSA-N
XLogP3.74
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)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-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798372) is [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)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-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)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-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)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(=O)/C=C/CN(C)C)C3)cc(C(F)(F)F)nc12.
What is the InChIKey of [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BHEUFUFSPIGMHM-AATRIKPKSA-N. The full InChI is InChI=1S/C27H36F3N7O3/c1-16(2)21-13-31-37-23(12-22(27(28,29)30)33-25(21)37)32-17-10-18-7-8-19(11-17)36(18)26(39)40-20-14-35(15-20)24(38)6-5-9-34(3)4/h5-6,12-13,16-20,32H,7-11,14-15H2,1-4H3/b6-5+.
What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 563.63 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).