tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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

C109H120F8N28O17S — CID 159596670

IUPACtert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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
SMILESC#CC(C)NC(=O)OC(C)(C)C.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3C#C[C@H](C)N)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CC[C@@H](C)N)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OC)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C22H27FN6O2.C22H23FN6O2.C19H17F4N5O5S.C19H20FN5O3.C18H18FN5O3.C9H15NO2/c2*1-3-31-22(30)17-13-26-29-10-8-20(27-21(17)29)28-9-4-5-19(28)16-11-15(23)12-25-18(16)7-6-14(2)24;1-2-32-18(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;1-3-28-19(26)14-11-22-25-8-6-16(23-17(14)25)24-7-4-5-15(24)13-9-12(20)10-21-18(13)27-2;1-2-27-18(26)13-10-21-24-7-5-15(22-16(13)24)23-6-3-4-14(23)12-8-11(19)9-20-17(12)25;1-6-7(2)10-8(11)12-9(3,4)5/h8,10-14,19H,3-7,9,24H2,1-2H3;8,10-14,19H,3-5,9,24H2,1-2H3;5,7-10,14H,2-4,6H2,1H3;6,8-11,15H,3-5,7H2,1-2H3;5,7-10,14H,2-4,6H2,1H3,(H,20,25);1,7H,2-5H3,(H,10,11)/t14-,19-;14-,19+;14-;15-;14-;/m10111./s1
InChIKeyMKYACYMJTZCZBT-BTSYAQQNSA-N
MW2278.39 g/mol
LogP14.95
Rot. Bonds27

About tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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

tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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 159596670) has the molecular formula C109H120F8N28O17S and a molecular weight of 2278.39 g/mol. Its IUPAC name is tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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.

Molecular Properties

Compound Nametert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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 CID159596670
Molecular FormulaC109H120F8N28O17S
Molecular Weight2278.39 g/mol
Exact Mass2276.90
IUPAC Nametert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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
SMILESC#CC(C)NC(=O)OC(C)(C)C.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3C#C[C@H](C)N)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CC[C@@H](C)N)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OC)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C22H27FN6O2.C22H23FN6O2.C19H17F4N5O5S.C19H20FN5O3.C18H18FN5O3.C9H15NO2/c2*1-3-31-22(30)17-13-26-29-10-8-20(27-21(17)29)28-9-4-5-19(28)16-11-15(23)12-25-18(16)7-6-14(2)24;1-2-32-18(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;1-3-28-19(26)14-11-22-25-8-6-16(23-17(14)25)24-7-4-5-15(24)13-9-12(20)10-21-18(13)27-2;1-2-27-18(26)13-10-21-24-7-5-15(22-16(13)24)23-6-3-4-14(23)12-8-11(19)9-20-17(12)25;1-6-7(2)10-8(11)12-9(3,4)5/h8,10-14,19H,3-7,9,24H2,1-2H3;8,10-14,19H,3-5,9,24H2,1-2H3;5,7-10,14H,2-4,6H2,1H3;6,8-11,15H,3-5,7H2,1-2H3;5,7-10,14H,2-4,6H2,1H3,(H,20,25);1,7H,2-5H3,(H,10,11)/t14-,19-;14-,19+;14-;15-;14-;/m10111./s1
InChIKeyMKYACYMJTZCZBT-BTSYAQQNSA-N
XLogP14.95
TPSA526.04 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds27
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002278.39
LogP ≤ 514.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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 with MolForge

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Launch Full Analysis

Related Compounds

(3R,13R)-8-fluoro-13-[[(3S,14R)-8-fluoro-3-(fluoromethyl)-14-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-24-yl]methyl]-3-methyl-12-oxa-4,10,16,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-17-one
CID 156082079
(3R,13R)-8-fluoro-13-[[(3S,14R)-8-fluoro-3-(fluoromethyl)-14-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-24-yl]methyl]-25-[[(3R,13S)-8-fluoro-3-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-13-yl]methyl]-3-methyl-12-oxa-4,10,16,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-17-one
CID 156082104
CID 157264999
CID 157264999
2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 157288169
Dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 158037955
tert-butyl N-(2-methylbut-3-yn-2-yl)carbamate;ethyl 5-[(2R)-2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-(3-amino-3-methylbut-1-ynyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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
CID 158150928
5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate
CID 158214969
2-amino-2,3,3,3-tetradeuteriopropanoic acid;tert-butyl N-(1,1,1,2-tetradeuteriobut-3-yn-2-yl)carbamate;tert-butyl N-(1,1,1,2-tetradeuterio-3-oxopropan-2-yl)carbamate;1-diazo-1-dimethoxyphosphorylpropan-2-one;ethyl 5-[2-[2-[3-deuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-[3,4,4,4-tetradeuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158786488
CID 159360529
CID 159360529
2-bromopyrimidine;tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(methylamino)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(pyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;4-[methyl(pyrimidin-2-yl)amino]-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;methyl trifluoromethanesulfonate;phenyl N-(3,4,5-trifluorophenyl)carbamate
CID 160383481
ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide
CID 160669036
CID 160931623
CID 160931623

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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?
The IUPAC name of tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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 (CID 159596670) is tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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.
What is the SMILES notation for tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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?
The canonical SMILES for tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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 is C#CC(C)NC(=O)OC(C)(C)C.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3C#C[C@H](C)N)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CC[C@@H](C)N)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OC)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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?
The InChIKey is MKYACYMJTZCZBT-BTSYAQQNSA-N. The full InChI is InChI=1S/C22H27FN6O2.C22H23FN6O2.C19H17F4N5O5S.C19H20FN5O3.C18H18FN5O3.C9H15NO2/c2*1-3-31-22(30)17-13-26-29-10-8-20(27-21(17)29)28-9-4-5-19(28)16-11-15(23)12-25-18(16)7-6-14(2)24;1-2-32-18(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;1-3-28-19(26)14-11-22-25-8-6-16(23-17(14)25)24-7-4-5-15(24)13-9-12(20)10-21-18(13)27-2;1-2-27-18(26)13-10-21-24-7-5-15(22-16(13)24)23-6-3-4-14(23)12-8-11(19)9-20-17(12)25;1-6-7(2)10-8(11)12-9(3,4)5/h8,10-14,19H,3-7,9,24H2,1-2H3;8,10-14,19H,3-5,9,24H2,1-2H3;5,7-10,14H,2-4,6H2,1H3;6,8-11,15H,3-5,7H2,1-2H3;5,7-10,14H,2-4,6H2,1H3,(H,20,25);1,7H,2-5H3,(H,10,11)/t14-,19-;14-,19+;14-;15-;14-;/m10111./s1.
What are the key properties of tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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?
tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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 2278.39 g/mol, XLogP of 14.95, 27 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-yn-2-ylcarbamate;ethyl 5-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-[2-[(3S)-3-aminobut-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)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 is sourced from PubChem (CID 159596670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).