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

C45H43F8N11O12S3 — CID 160669036

IUPACethyl 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
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.CS(=O)(=O)N(c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H17F4N5O5S.C18H18FN5O3.C8H8F3NO4S2/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;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;1-17(13,14)12(7-5-3-2-4-6-7)18(15,16)8(9,10)11/h5,7-10,14H,2-4,6H2,1H3;5,7-10,14H,2-4,6H2,1H3,(H,20,25);2-6H,1H3/t2*14-;/m11./s1
InChIKeyRMRLGIKGOWYKOZ-XZPBZCASSA-N
MW1178.09 g/mol
LogP6.39
Rot. Bonds13

About 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

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 (PubChem CID 160669036) has the molecular formula C45H43F8N11O12S3 and a molecular weight of 1178.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID160669036
Molecular FormulaC45H43F8N11O12S3
Molecular Weight1178.09 g/mol
Exact Mass1177.21
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.CS(=O)(=O)N(c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H17F4N5O5S.C18H18FN5O3.C8H8F3NO4S2/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;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;1-17(13,14)12(7-5-3-2-4-6-7)18(15,16)8(9,10)11/h5,7-10,14H,2-4,6H2,1H3;5,7-10,14H,2-4,6H2,1H3,(H,20,25);2-6H,1H3/t2*14-;/m11./s1
InChIKeyRMRLGIKGOWYKOZ-XZPBZCASSA-N
XLogP6.39
TPSA280.10 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.09
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 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

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-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500749
Ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134468239
ethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)pyridin-3-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134468724
ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)pyridin-3-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142533272
Ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589603
ethyl 2-ethyl-5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 150801446
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
CID 159360529
CID 159360529
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.CS(=O)(=O)N(c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RMRLGIKGOWYKOZ-XZPBZCASSA-N. The full InChI is InChI=1S/C19H17F4N5O5S.C18H18FN5O3.C8H8F3NO4S2/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;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;1-17(13,14)12(7-5-3-2-4-6-7)18(15,16)8(9,10)11/h5,7-10,14H,2-4,6H2,1H3;5,7-10,14H,2-4,6H2,1H3,(H,20,25);2-6H,1H3/t2*14-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1178.09 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160669036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).