sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide

C108H123BClF3N17NaO19 — CID 162003019

About sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide

sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 162003019) has the molecular formula C108H123BClF3N17NaO19 and a molecular weight of 2089.52 g/mol. Its IUPAC name is sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 162003019
• Molecular Formula: C108H123BClF3N17NaO19
• Molecular Weight: 2089.52 g/mol
• Exact Mass: 2087.88
• IUPAC Name: sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: CC(C)c1cccc(-c2nc(C(=O)O)c3cccn3n2)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(C(C)C)c2)nn2cccc12.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@H](C)N)c2)nn2cccc12.CCOC(=O)c1nc(Cl)nn2cccc12.CO.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.O=CC(F)(F)F.[Na+].[OH-]
• InChI: InChI=1S/C26H26N4O3.C25H25N5O3.C19H30BNO4.C16H15N3O2.C10H13NO2.C9H8ClN3O2.C2HF3O.CH4O.Na.H2O/c1-4-33-23(31)16-19-9-5-6-12-21(19)27-26(32)24-22-13-8-14-30(22)29-25(28-24)20-11-7-10-18(15-20)17(2)3;1-3-33-22(31)15-18-8-4-5-11-20(18)27-25(32)23-21-12-7-13-30(21)29-24(28-23)19-10-6-9-17(14-19)16(2)26;1-13(21-16(22)23-17(2,3)4)14-10-9-11-15(12-14)20-24-18(5,6)19(7,8)25-20;1-10(2)11-5-3-6-12(9-11)15-17-14(16(20)21)13-7-4-8-19(13)18-15;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-2-15-8(14)7-6-4-3-5-13(6)12-9(10)11-7;3-2(4,5)1-6;1-2;;/h5-15,17H,4,16H2,1-3H3,(H,27,32);4-14,16H,3,15,26H2,1-2H3,(H,27,32);9-13H,1-8H3,(H,21,22);3-10H,1-2H3,(H,20,21);3-6H,2,7,11H2,1H3;3-5H,2H2,1H3;1H;2H,1H3;;1H2/q;;;;;;;;+1;/p-1/t;16-;13-;;;;;;;/m.00......./s1
• InChIKey: YSLSRFFAZZEJPW-QXSRDCSJSA-M
• XLogP: 15.56
• TPSA: 497.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2089.52
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide (CID 162003019) is sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide is CC(C)c1cccc(-c2nc(C(=O)O)c3cccn3n2)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(C(C)C)c2)nn2cccc12.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@H](C)N)c2)nn2cccc12.CCOC(=O)c1nc(Cl)nn2cccc12.CO.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.O=CC(F)(F)F.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is YSLSRFFAZZEJPW-QXSRDCSJSA-M. The full InChI is InChI=1S/C26H26N4O3.C25H25N5O3.C19H30BNO4.C16H15N3O2.C10H13NO2.C9H8ClN3O2.C2HF3O.CH4O.Na.H2O/c1-4-33-23(31)16-19-9-5-6-12-21(19)27-26(32)24-22-13-8-14-30(22)29-25(28-24)20-11-7-10-18(15-20)17(2)3;1-3-33-22(31)15-18-8-4-5-11-20(18)27-25(32)23-21-12-7-13-30(21)29-24(28-23)19-10-6-9-17(14-19)16(2)26;1-13(21-16(22)23-17(2,3)4)14-10-9-11-15(12-14)20-24-18(5,6)19(7,8)25-20;1-10(2)11-5-3-6-12(9-11)15-17-14(16(20)21)13-7-4-8-19(13)18-15;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-2-15-8(14)7-6-4-3-5-13(6)12-9(10)11-7;3-2(4,5)1-6;1-2;;/h5-15,17H,4,16H2,1-3H3,(H,27,32);4-14,16H,3,15,26H2,1-2H3,(H,27,32);9-13H,1-8H3,(H,21,22);3-10H,1-2H3,(H,20,21);3-6H,2,7,11H2,1H3;3-5H,2H2,1H3;1H;2H,1H3;;1H2/q;;;;;;;;+1;/p-1/t;16-;13-;;;;;;;/m.00......./s1.

What are the key properties of sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide?

sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2089.52 g/mol, XLogP of 15.56, 25 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl N-[(1S)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;ethyl 2-[2-[[2-[3-[(1S)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloropyrrolo[2,1-f][1,2,4]triazine-4-carboxylate;ethyl 2-[2-[[2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;methanol;2-(3-propan-2-ylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 162003019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).