[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

C25H36F2N6O5 — CID 171798201

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(NC3CCN(C(=O)OC4CCN(C(=O)OC(C)(C)C)C4)CC3)cc(OC(F)F)nc12
InChIInChI=1S/C25H36F2N6O5/c1-15(2)18-13-28-33-19(12-20(30-21(18)33)37-22(26)27)29-16-6-9-31(10-7-16)23(34)36-17-8-11-32(14-17)24(35)38-25(3,4)5/h12-13,15-17,22,29H,6-11,14H2,1-5H3
InChIKeyOLTJWLRNVFEKKI-UHFFFAOYSA-N
MW538.60 g/mol
LogP4.48
Rot. Bonds6

About [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 171798201) has the molecular formula C25H36F2N6O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
PubChem CID171798201
Molecular FormulaC25H36F2N6O5
Molecular Weight538.60 g/mol
Exact Mass538.27
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(NC3CCN(C(=O)OC4CCN(C(=O)OC(C)(C)C)C4)CC3)cc(OC(F)F)nc12
InChIInChI=1S/C25H36F2N6O5/c1-15(2)18-13-28-33-19(12-20(30-21(18)33)37-22(26)27)29-16-6-9-31(10-7-16)23(34)36-17-8-11-32(14-17)24(35)38-25(3,4)5/h12-13,15-17,22,29H,6-11,14H2,1-5H3
InChIKeyOLTJWLRNVFEKKI-UHFFFAOYSA-N
XLogP4.48
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

WO2023001061, Example 8
CID 166594736
[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] (1R,5S)-3-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798179
[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
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 171798219
[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-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798265
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171798277
Pyrrolidin-3-yl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798281
[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
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
CID 171798285
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798286

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 171798201) is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is CC(C)c1cnn2c(NC3CCN(C(=O)OC4CCN(C(=O)OC(C)(C)C)C4)CC3)cc(OC(F)F)nc12.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The InChIKey is OLTJWLRNVFEKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N6O5/c1-15(2)18-13-28-33-19(12-20(30-21(18)33)37-22(26)27)29-16-6-9-31(10-7-16)23(34)36-17-8-11-32(14-17)24(35)38-25(3,4)5/h12-13,15-17,22,29H,6-11,14H2,1-5H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).