(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine

C88H98BClF6N22O13S2 — CID 161252567

About (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine

(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine (PubChem CID 161252567) has the molecular formula C88H98BClF6N22O13S2 and a molecular weight of 1896.28 g/mol. Its IUPAC name is (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine
• PubChem CID: 161252567
• Molecular Formula: C88H98BClF6N22O13S2
• Molecular Weight: 1896.28 g/mol
• Exact Mass: 1894.68
• IUPAC Name: (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine
• SMILES: CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)O.CC[C@@](C)(Nc1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1)C(=O)O.CC[C@@](C)(Nc1ccnc(Cl)n1)C(=O)O.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.NCC(F)(F)F
• InChI: InChI=1S/C23H23N5O4S.C20H23BN2O4S.C18H19F3N6O.C16H17N5O2.C9H12ClN3O2.C2H4F3N/c1-4-23(3,22(29)30)27-19-11-13-24-20(26-19)18-14-28(21-17(18)6-5-12-25-21)33(31,32)16-9-7-15(2)8-10-16;1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;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;1-3-16(2,15(22)23)21-12-6-8-18-14(20-12)11-9-19-13-10(11)5-4-7-17-13;1-3-9(2,7(14)15)13-6-4-5-11-8(10)12-6;3-2(4,5)1-6/h5-14H,4H2,1-3H3,(H,29,30)(H,24,26,27);6-13H,1-5H3;4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27);4-9H,3H2,1-2H3,(H,17,19)(H,22,23)(H,18,20,21);4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13);1,6H2/t23-;;17-;16-;9-;/m1.111./s1
• InChIKey: VBLQAYKGYXRSKA-BIPBWANMSA-N
• XLogP: 14.85
• TPSA: 498.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.28
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine?

The IUPAC name of (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine (CID 161252567) is (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine.

What is the SMILES notation for (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine?

The canonical SMILES for (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine is CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)O.CC[C@@](C)(Nc1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1)C(=O)O.CC[C@@](C)(Nc1ccnc(Cl)n1)C(=O)O.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.NCC(F)(F)F.

What is the InChIKey of (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine?

The InChIKey is VBLQAYKGYXRSKA-BIPBWANMSA-N. The full InChI is InChI=1S/C23H23N5O4S.C20H23BN2O4S.C18H19F3N6O.C16H17N5O2.C9H12ClN3O2.C2H4F3N/c1-4-23(3,22(29)30)27-19-11-13-24-20(26-19)18-14-28(21-17(18)6-5-12-25-21)33(31,32)16-9-7-15(2)8-10-16;1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;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;1-3-16(2,15(22)23)21-12-6-8-18-14(20-12)11-9-19-13-10(11)5-4-7-17-13;1-3-9(2,7(14)15)13-6-4-5-11-8(10)12-6;3-2(4,5)1-6/h5-14H,4H2,1-3H3,(H,29,30)(H,24,26,27);6-13H,1-5H3;4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27);4-9H,3H2,1-2H3,(H,17,19)(H,22,23)(H,18,20,21);4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13);1,6H2/t23-;;17-;16-;9-;/m1.111./s1.

What are the key properties of (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine?

(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine has a molecular weight of 1896.28 g/mol, XLogP of 14.85, 25 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine is sourced from PubChem (CID 161252567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).