ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H17F5N6O5S — CID 142533272

IUPACethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C19H17F5N6O5S/c1-2-34-18(31)14-15(25)28-30-4-3-13(27-16(14)30)29-8-10(21)6-12(29)11-5-9(20)7-26-17(11)35-36(32,33)19(22,23)24/h3-5,7,10,12H,2,6,8H2,1H3,(H2,25,28)/t10-,12+/m0/s1
InChIKeyNVTSDQVGCWSSQV-CMPLNLGQSA-N
MW536.44 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142533272) has the molecular formula C19H17F5N6O5S and a molecular weight of 536.44 g/mol. Its IUPAC name is ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142533272
Molecular FormulaC19H17F5N6O5S
Molecular Weight536.44 g/mol
Exact Mass536.09
IUPAC Nameethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C19H17F5N6O5S/c1-2-34-18(31)14-15(25)28-30-4-3-13(27-16(14)30)29-8-10(21)6-12(29)11-5-9(20)7-26-17(11)35-36(32,33)19(22,23)24/h3-5,7,10,12H,2,6,8H2,1H3,(H2,25,28)/t10-,12+/m0/s1
InChIKeyNVTSDQVGCWSSQV-CMPLNLGQSA-N
XLogP2.54
TPSA142.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142533272) is ethyl 2-amino-5-[(2R,4S)-4-fluoro-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-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is NVTSDQVGCWSSQV-CMPLNLGQSA-N. The full InChI is InChI=1S/C19H17F5N6O5S/c1-2-34-18(31)14-15(25)28-30-4-3-13(27-16(14)30)29-8-10(21)6-12(29)11-5-9(20)7-26-17(11)35-36(32,33)19(22,23)24/h3-5,7,10,12H,2,6,8H2,1H3,(H2,25,28)/t10-,12+/m0/s1.
What are the key properties of ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 536.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142533272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).