benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane

C41H45F3N8O8S — CID 158954399

IUPACbenzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.[2H]CC
InChIInChI=1S/C20H19F3N4O5S.C19H20N4O3.C2H6/c21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;24-18-9-11-23-17(20-18)12-15(21-23)16-8-4-5-10-22(16)19(25)26-13-14-6-2-1-3-7-14;1-2/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2;1-3,6-7,9,11-12,16H,4-5,8,10,13H2,(H,20,24);1-2H3/t2*16-;/m00./s1/i;;1D
InChIKeyJLVBOIUXHWZFLN-KCTJGXCGSA-N
MW867.93 g/mol
LogP7.73
Rot. Bonds8

About benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane

benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane (PubChem CID 158954399) has the molecular formula C41H45F3N8O8S and a molecular weight of 867.93 g/mol. Its IUPAC name is benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane.

Molecular Properties

Compound Namebenzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane
PubChem CID158954399
Molecular FormulaC41H45F3N8O8S
Molecular Weight867.93 g/mol
Exact Mass867.31
IUPAC Namebenzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.[2H]CC
InChIInChI=1S/C20H19F3N4O5S.C19H20N4O3.C2H6/c21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;24-18-9-11-23-17(20-18)12-15(21-23)16-8-4-5-10-22(16)19(25)26-13-14-6-2-1-3-7-14;1-2/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2;1-3,6-7,9,11-12,16H,4-5,8,10,13H2,(H,20,24);1-2H3/t2*16-;/m00./s1/i;;1D
InChIKeyJLVBOIUXHWZFLN-KCTJGXCGSA-N
XLogP7.73
TPSA182.80 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.93
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
CID 58029591
Benzyl 2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
CID 76668062
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
CID 158761331
azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane
CID 159569339
benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 160807987
azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane
CID 161189037
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
CID 162249194
benzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491489
benzyl (2S,5S)-5-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 162491524
benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 162491529
benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 162491543
benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 162491552

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane?
The IUPAC name of benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane (CID 158954399) is benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane.
What is the SMILES notation for benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane?
The canonical SMILES for benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane is O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.[2H]CC.
What is the InChIKey of benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane?
The InChIKey is JLVBOIUXHWZFLN-KCTJGXCGSA-N. The full InChI is InChI=1S/C20H19F3N4O5S.C19H20N4O3.C2H6/c21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;24-18-9-11-23-17(20-18)12-15(21-23)16-8-4-5-10-22(16)19(25)26-13-14-6-2-1-3-7-14;1-2/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2;1-3,6-7,9,11-12,16H,4-5,8,10,13H2,(H,20,24);1-2H3/t2*16-;/m00./s1/i;;1D.
What are the key properties of benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane?
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane has a molecular weight of 867.93 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane is sourced from PubChem (CID 158954399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).