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

C28H38F3N7O3 — CID 171798268

IUPAC[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-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)OC3CCN(C(=O)/C=C/CN(C)C)C3)cc(C(F)(F)F)nc12
InChIInChI=1S/C28H38F3N7O3/c1-17(2)22-15-32-38-24(14-23(28(29,30)31)34-26(22)38)33-18-12-19-7-8-20(13-18)37(19)27(40)41-21-9-11-36(16-21)25(39)6-5-10-35(3)4/h5-6,14-15,17-21,33H,7-13,16H2,1-4H3/b6-5+
InChIKeyIRLAUUNYTQXNAO-AATRIKPKSA-N
MW577.65 g/mol
LogP4.13
Rot. Bonds7

About [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-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]pyrrolidin-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 171798268) has the molecular formula C28H38F3N7O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-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]pyrrolidin-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 CID171798268
Molecular FormulaC28H38F3N7O3
Molecular Weight577.65 g/mol
Exact Mass577.30
IUPAC Name[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-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)OC3CCN(C(=O)/C=C/CN(C)C)C3)cc(C(F)(F)F)nc12
InChIInChI=1S/C28H38F3N7O3/c1-17(2)22-15-32-38-24(14-23(28(29,30)31)34-26(22)38)33-18-12-19-7-8-20(13-18)37(19)27(40)41-21-9-11-36(16-21)25(39)6-5-10-35(3)4/h5-6,14-15,17-21,33H,7-13,16H2,1-4H3/b6-5+
InChIKeyIRLAUUNYTQXNAO-AATRIKPKSA-N
XLogP4.13
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-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 with MolForge

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Related Compounds

(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl 4-{[5-methyl-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidine-1-carboxylate
CID 138608760
Cdk7-IN-4
CID 138608764
N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-oxo-5-propan-2-yl-1,3-oxazolidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 132003350
N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-oxo-5-propan-2-yl-1,3-oxazolidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 132003408
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methyl-5-(2-oxo-5-propan-2-yl-1,3-oxazolidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 132003409
[(3R)-1-[(Z)-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoyl]pyrrolidin-3-yl] 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 164164291
[1-[(2-Methylpropan-2-yl)oxycarbonyl]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 171798161
[1-(2-Fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 171798172
[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-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 171798204
[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798222
Pyrrolidin-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 171798229
[(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798240

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-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]pyrrolidin-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 171798268) is [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-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)OC3CCN(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]pyrrolidin-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 IRLAUUNYTQXNAO-AATRIKPKSA-N. The full InChI is InChI=1S/C28H38F3N7O3/c1-17(2)22-15-32-38-24(14-23(28(29,30)31)34-26(22)38)33-18-12-19-7-8-20(13-18)37(19)27(40)41-21-9-11-36(16-21)25(39)6-5-10-35(3)4/h5-6,14-15,17-21,33H,7-13,16H2,1-4H3/b6-5+.
What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-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]pyrrolidin-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 577.65 g/mol, XLogP of 4.13, 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]pyrrolidin-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 171798268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).