7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate

C150H186BCl2F3I2N30O26S9 — CID 158019543

About 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate

7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate (PubChem CID 158019543) has the molecular formula C150H186BCl2F3I2N30O26S9 and a molecular weight of 3506.44 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate
• PubChem CID: 158019543
• Molecular Formula: C150H186BCl2F3I2N30O26S9
• Molecular Weight: 3506.44 g/mol
• Exact Mass: 3502.92
• IUPAC Name: 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate
• SMILES: CC(C)(C)OC(=O)N1CCC(N)CC1.CCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4c3cc(-c3cnn(C)c3)n4S(=O)(=O)c3ccccc3)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4c3cc(I)n4S(=O)(=O)c3ccccc3)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CC[NH2+]CC2)cc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C([O-])C(F)(F)F.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21
• InChI: InChI=1S/C29H31N7O4S2.C25H26IN5O4S2.C23H27N7O2S.C18H28N2O4S.C13H20N2O2S.C12H7ClIN3O2S.C10H17BN2O2.C10H20N2O2.C8H9ClO2S.C2HF3O2/c1-3-21-9-11-24(12-10-21)41(37,38)33-23-13-15-35(16-14-23)28-26-17-27(22-18-32-34(2)19-22)36(29(26)31-20-30-28)42(39,40)25-7-5-4-6-8-25;1-2-18-8-10-20(11-9-18)36(32,33)29-19-12-14-30(15-13-19)24-22-16-23(26)31(25(22)28-17-27-24)37(34,35)21-6-4-3-5-7-21;1-3-16-4-6-19(7-5-16)33(31,32)28-18-8-10-30(11-9-18)23-20-12-21(17-13-26-29(2)14-17)27-22(20)24-15-25-23;1-5-14-6-8-16(9-7-14)25(22,23)19-15-10-12-20(13-11-15)17(21)24-18(2,3)4;1-2-11-3-5-13(6-4-11)18(16,17)15-12-7-9-14-10-8-12;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-2-7-3-5-8(6-4-7)12(9,10)11;3-2(4,5)1(6)7/h4-12,17-20,23,33H,3,13-16H2,1-2H3;3-11,16-17,19,29H,2,12-15H2,1H3;4-7,12-15,18,28H,3,8-11H2,1-2H3,(H,24,25,27);6-9,15,19H,5,10-13H2,1-4H3;3-6,12,14-15H,2,7-10H2,1H3;1-7H;6-7H,1-5H3;8H,4-7,11H2,1-3H3;3-6H,2H2,1H3;(H,6,7)
• InChIKey: MEOXOQYTIVBTON-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 724.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 47
• Rotatable Bonds: 34
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3506.44
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate?

The IUPAC name of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate (CID 158019543) is 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate.

What is the SMILES notation for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate?

The canonical SMILES for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate is CC(C)(C)OC(=O)N1CCC(N)CC1.CCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4c3cc(-c3cnn(C)c3)n4S(=O)(=O)c3ccccc3)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4c3cc(I)n4S(=O)(=O)c3ccccc3)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CC[NH2+]CC2)cc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C([O-])C(F)(F)F.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.

What is the InChIKey of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate?

The InChIKey is MEOXOQYTIVBTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4S2.C25H26IN5O4S2.C23H27N7O2S.C18H28N2O4S.C13H20N2O2S.C12H7ClIN3O2S.C10H17BN2O2.C10H20N2O2.C8H9ClO2S.C2HF3O2/c1-3-21-9-11-24(12-10-21)41(37,38)33-23-13-15-35(16-14-23)28-26-17-27(22-18-32-34(2)19-22)36(29(26)31-20-30-28)42(39,40)25-7-5-4-6-8-25;1-2-18-8-10-20(11-9-18)36(32,33)29-19-12-14-30(15-13-19)24-22-16-23(26)31(25(22)28-17-27-24)37(34,35)21-6-4-3-5-7-21;1-3-16-4-6-19(7-5-16)33(31,32)28-18-8-10-30(11-9-18)23-20-12-21(17-13-26-29(2)14-17)27-22(20)24-15-25-23;1-5-14-6-8-16(9-7-14)25(22,23)19-15-10-12-20(13-11-15)17(21)24-18(2,3)4;1-2-11-3-5-13(6-4-11)18(16,17)15-12-7-9-14-10-8-12;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-2-7-3-5-8(6-4-7)12(9,10)11;3-2(4,5)1(6)7/h4-12,17-20,23,33H,3,13-16H2,1-2H3;3-11,16-17,19,29H,2,12-15H2,1H3;4-7,12-15,18,28H,3,8-11H2,1-2H3,(H,24,25,27);6-9,15,19H,5,10-13H2,1-4H3;3-6,12,14-15H,2,7-10H2,1H3;1-7H;6-7H,1-5H3;8H,4-7,11H2,1-3H3;3-6H,2H2,1H3;(H,6,7).

What are the key properties of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate?

7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate has a molecular weight of 3506.44 g/mol, XLogP of 19.87, 34 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate;4-ethylbenzenesulfonyl chloride;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;4-ethyl-N-piperidin-1-ium-4-ylbenzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetate is sourced from PubChem (CID 158019543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).