(3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H30F2N6O2 — CID 171798275

IUPAC(3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3(C)CNC3)cc(C(F)F)nc12
InChIInChI=1S/C22H30F2N6O2/c1-12(2)16-9-26-30-18(8-17(19(23)24)28-20(16)30)27-13-6-14-4-5-15(7-13)29(14)21(31)32-22(3)10-25-11-22/h8-9,12-15,19,25,27H,4-7,10-11H2,1-3H3
InChIKeyBUHDOWYTEHTZCC-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.70
Rot. Bonds5

About (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

(3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798275) has the molecular formula C22H30F2N6O2 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798275
Molecular FormulaC22H30F2N6O2
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Name(3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3(C)CNC3)cc(C(F)F)nc12
InChIInChI=1S/C22H30F2N6O2/c1-12(2)16-9-26-30-18(8-17(19(23)24)28-20(16)30)27-13-6-14-4-5-15(7-13)29(14)21(31)32-22(3)10-25-11-22/h8-9,12-15,19,25,27H,4-7,10-11H2,1-3H3
InChIKeyBUHDOWYTEHTZCC-UHFFFAOYSA-N
XLogP3.70
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[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-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 132003427
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 132190474
Tert-butyl 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 171798163
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 171798191
[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
[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
[1-[(2-Methylpropan-2-yl)oxycarbonyl]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 171798282

Frequently Asked Questions

What is the IUPAC name of (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798275) is (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-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 (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-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)OC3(C)CNC3)cc(C(F)F)nc12.
What is the InChIKey of (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BUHDOWYTEHTZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N6O2/c1-12(2)16-9-26-30-18(8-17(19(23)24)28-20(16)30)27-13-6-14-4-5-15(7-13)29(14)21(31)32-22(3)10-25-11-22/h8-9,12-15,19,25,27H,4-7,10-11H2,1-3H3.
What are the key properties of (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
(3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylazetidin-3-yl) 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).