ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H21F4N5O5S — CID 150801446

IUPACethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(CC)nn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C21H21F4N5O5S/c1-3-14-17(20(31)34-4-2)18-27-16(7-9-30(18)28-14)29-8-5-6-15(29)13-10-12(22)11-26-19(13)35-36(32,33)21(23,24)25/h7,9-11,15H,3-6,8H2,1-2H3/t15-/m1/s1
InChIKeyKFYIEMGCSFOSNY-OAHLLOKOSA-N
MW531.49 g/mol
LogP3.57
Rot. Bonds7

About ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 150801446) has the molecular formula C21H21F4N5O5S and a molecular weight of 531.49 g/mol. Its IUPAC name is ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID150801446
Molecular FormulaC21H21F4N5O5S
Molecular Weight531.49 g/mol
Exact Mass531.12
IUPAC Nameethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(CC)nn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C21H21F4N5O5S/c1-3-14-17(20(31)34-4-2)18-27-16(7-9-30(18)28-14)29-8-5-6-15(29)13-10-12(22)11-26-19(13)35-36(32,33)21(23,24)25/h7,9-11,15H,3-6,8H2,1-2H3/t15-/m1/s1
InChIKeyKFYIEMGCSFOSNY-OAHLLOKOSA-N
XLogP3.57
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500747
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67502811
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86766712
Ethyl 4-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
CID 134153200
Ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 162651140
2-(7-Methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate
CID 12671261
3-(7-Methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl pyridine-3-carboxylate
CID 12671263
Ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 165430648
7-[4-(Pyrrolidin-1-yl)-2,3,5-trifluorophenyl]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine
CID 15893392
Ethyl 1,3-dimethyl-4-(4-pyrrol-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 2822960
2-(Pyridin-2-YL)ethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-3-carboxylate
CID 45924604
(1-Methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 46267481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 150801446) is ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(CC)nn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KFYIEMGCSFOSNY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F4N5O5S/c1-3-14-17(20(31)34-4-2)18-27-16(7-9-30(18)28-14)29-8-5-6-15(29)13-10-12(22)11-26-19(13)35-36(32,33)21(23,24)25/h7,9-11,15H,3-6,8H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 150801446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).