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

C19H17F4N5O5S — CID 134468724

IUPACethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C19H17F4N5O5S/c1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23/h5,7-10,14H,2-4,6H2,1H3/t14-/m1/s1
InChIKeySUTAECFYEPBWIM-CQSZACIVSA-N
MW503.43 g/mol
LogP3.01
Rot. Bonds6

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

ethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 134468724) has the molecular formula C19H17F4N5O5S and a molecular weight of 503.43 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID134468724
Molecular FormulaC19H17F4N5O5S
Molecular Weight503.43 g/mol
Exact Mass503.09
IUPAC Nameethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C19H17F4N5O5S/c1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23/h5,7-10,14H,2-4,6H2,1H3/t14-/m1/s1
InChIKeySUTAECFYEPBWIM-CQSZACIVSA-N
XLogP3.01
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 53.01
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'}

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Related Compounds

5-((2R,4S)-4-fluoro-2-(5-fluoro-2-methoxypyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129137805
(R)-5-(2-(5-fluoro-2-methoxypyridin-3-yl)pyrrolidin-1-yl)-N-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49839233
US10829492, Example 1
CID 134480271
US10829492, Example 5
CID 134480294
US10829492, Example 35
CID 134480308
US11098060, Example 16
CID 137548744
(R)-tert-butyl 3-(5-(2-(5-fluoro-2-methoxypyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamido)propylcarbamate
CID 66848072
(R)-5-(2-(5-fluoro-2-methoxypyridin-3-yl)pyrrolidin-1-yl)-N-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67471053
US9796724, Example 148
CID 67471054
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500079
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(4-hydroxybutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500360
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-[(2S)-2-hydroxypropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500421

Frequently Asked Questions

What is the IUPAC name of 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 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 134468724) is 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 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of ethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SUTAECFYEPBWIM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17F4N5O5S/c1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23/h5,7-10,14H,2-4,6H2,1H3/t14-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
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 503.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 134468724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).