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

C21H28F2N6O2 — CID 171798562

IUPACazetidin-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)OC3CNC3)cc(C(F)F)nc12
InChIInChI=1S/C21H28F2N6O2/c1-11(2)16-10-25-29-18(7-17(19(22)23)27-20(16)29)26-12-5-13-3-4-14(6-12)28(13)21(30)31-15-8-24-9-15/h7,10-15,19,24,26H,3-6,8-9H2,1-2H3
InChIKeyRRHPQOHCWVOLND-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.31
Rot. Bonds5

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

azetidin-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 171798562) has the molecular formula C21H28F2N6O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is azetidin-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 Nameazetidin-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 CID171798562
Molecular FormulaC21H28F2N6O2
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Nameazetidin-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)OC3CNC3)cc(C(F)F)nc12
InChIInChI=1S/C21H28F2N6O2/c1-11(2)16-10-25-29-18(7-17(19(22)23)27-20(16)29)26-12-5-13-3-4-14(6-12)28(13)21(30)31-15-8-24-9-15/h7,10-15,19,24,26H,3-6,8-9H2,1-2H3
InChIKeyRRHPQOHCWVOLND-UHFFFAOYSA-N
XLogP3.31
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze azetidin-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

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 171798418
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 171798493
azetidin-3-yl (1R,5S)-3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798186
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798560
pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798683
[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798481
azetidin-3-yl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798501
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 171798328
(1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798543
(1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798628
[1-(4-hydroxybut-2-ynoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798379
piperidin-4-yl 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 163568736

Frequently Asked Questions

What is the IUPAC name of azetidin-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 azetidin-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 171798562) is azetidin-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 azetidin-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 azetidin-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)OC3CNC3)cc(C(F)F)nc12.
What is the InChIKey of azetidin-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 RRHPQOHCWVOLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O2/c1-11(2)16-10-25-29-18(7-17(19(22)23)27-20(16)29)26-12-5-13-3-4-14(6-12)28(13)21(30)31-15-8-24-9-15/h7,10-15,19,24,26H,3-6,8-9H2,1-2H3.
What are the key properties of azetidin-3-yl 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
azetidin-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 434.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-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 171798562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).