[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

C₆₆H₆₇BClF₉N₁₈O₉S₂ — CID 160596257

About [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 160596257) has the molecular formula C₆₆H₆₇BClF₉N₁₈O₉S₂ and a molecular weight of 1540.78 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 160596257
• Molecular Formula: C₆₆H₆₇BClF₉N₁₈O₉S₂
• Molecular Weight: 1540.78 g/mol
• Exact Mass: 1539.46
• IUPAC Name: [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC[C@@](C)(Nc1ccnc(Cl)n1)C(=O)NCC(F)(F)F.[2H]c1[nH]c2ncccc2c1-c1nccc(N[C@](C)(CC)C(=O)NCC(F)(F)F)n1.[2H]c1c(-c2nccc(N[C@](C)(CC)C(=O)NCC(F)(F)F)n2)c2cccnc2n1S(=O)(=O)c1ccccc1.[2H]c1c(B(O)O)c2cccnc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H23F3N6O3S.C18H19F3N6O.C13H11BN2O4S.C11H14ClF3N4O/c1-3-23(2,22(34)30-15-24(25,26)27)32-19-11-13-28-20(31-19)18-14-33(21-17(18)10-7-12-29-21)37(35,36)16-8-5-4-6-9-16;1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14;17-14(18)12-9-16(13-11(12)7-4-8-15-13)21(19,20)10-5-2-1-3-6-10;1-3-10(2,8(20)17-6-11(13,14)15)19-7-4-5-16-9(12)18-7/h4-14H,3,15H2,1-2H3,(H,30,34)(H,28,31,32);4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27);1-9,17-18H;4-5H,3,6H2,1-2H3,(H,17,20)(H,16,18,19)/t23-;17-;;10-/m11.1/s1/i14D;2*9D
• InChIKey: RDRCSEKQEXUTCC-MECCMAQQSA-N
• XLogP: 9.61
• TPSA: 373.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1540.78
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 160596257) is [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC[C@@](C)(Nc1ccnc(Cl)n1)C(=O)NCC(F)(F)F.[2H]c1[nH]c2ncccc2c1-c1nccc(N[C@](C)(CC)C(=O)NCC(F)(F)F)n1.[2H]c1c(-c2nccc(N[C@](C)(CC)C(=O)NCC(F)(F)F)n2)c2cccnc2n1S(=O)(=O)c1ccccc1.[2H]c1c(B(O)O)c2cccnc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is RDRCSEKQEXUTCC-MECCMAQQSA-N. The full InChI is InChI=1S/C24H23F3N6O3S.C18H19F3N6O.C13H11BN2O4S.C11H14ClF3N4O/c1-3-23(2,22(34)30-15-24(25,26)27)32-19-11-13-28-20(31-19)18-14-33(21-17(18)10-7-12-29-21)37(35,36)16-8-5-4-6-9-16;1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14;17-14(18)12-9-16(13-11(12)7-4-8-15-13)21(19,20)10-5-2-1-3-6-10;1-3-10(2,8(20)17-6-11(13,14)15)19-7-4-5-16-9(12)18-7/h4-14H,3,15H2,1-2H3,(H,30,34)(H,28,31,32);4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27);1-9,17-18H;4-5H,3,6H2,1-2H3,(H,17,20)(H,16,18,19)/t23-;17-;;10-/m11.1/s1/i14D;2*9D;.

What are the key properties of [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?

[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 1540.78 g/mol, XLogP of 9.61, 22 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]boronic acid;(2R)-2-[[2-[1-(benzenesulfonyl)-2-deuteriopyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(2-deuterio-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 160596257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160596257 — identifiers, structure, computed properties (public domain)

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