(5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one

C94H108BCl6F12N20O13PS2 — CID 159276423

About (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one

(5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one (PubChem CID 159276423) has the molecular formula C94H108BCl6F12N20O13PS2 and a molecular weight of 2272.64 g/mol. Its IUPAC name is (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one.

Molecular Properties

• Compound Name: (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one
• PubChem CID: 159276423
• Molecular Formula: C94H108BCl6F12N20O13PS2
• Molecular Weight: 2272.64 g/mol
• Exact Mass: 2268.56
• IUPAC Name: (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one
• SMILES: C.CC[C@@](C)(N)C(=O)CCC(F)(F)F.CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)CCC(F)(F)F.CC[C@@](C)(Nc1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1)C(=O)CCC(F)(F)F.CC[C@@](C)(Nc1ccnc(Cl)n1)C(=O)CCC(F)(F)F.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Clc1ccnc(Cl)n1.O=P(Cl)(Cl)Cl.O=c1cc[nH]c(=O)[nH]1
• InChI: InChI=1S/C26H26F3N5O3S.C20H23BN2O4S.C19H20F3N5O.C12H15ClF3N3O.C8H14F3NO.C4H2Cl2N2.C4H4N2O2.CH4.Cl3OP/c1-4-25(3,21(35)11-13-26(27,28)29)33-22-12-15-30-23(32-22)20-16-34(24-19(20)6-5-14-31-24)38(36,37)18-9-7-17(2)8-10-18;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;1-3-18(2,14(28)6-8-19(20,21)22)27-15-7-10-24-17(26-15)13-11-25-16-12(13)5-4-9-23-16;1-3-11(2,8(20)4-6-12(14,15)16)19-9-5-7-17-10(13)18-9;1-3-7(2,12)6(13)4-5-8(9,10)11;5-3-1-2-7-4(6)8-3;7-3-1-2-5-4(8)6-3;;1-5(2,3)4/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,30,32,33);6-13H,1-5H3;4-5,7,9-11H,3,6,8H2,1-2H3,(H,23,25)(H,24,26,27);5,7H,3-4,6H2,1-2H3,(H,17,18,19);3-5,12H2,1-2H3;1-2H;1-2H,(H2,5,6,7,8);1H4;/t25-;;18-;11-;7-;;;;/m1.111..../s1
• InChIKey: KYJBFTFYGKXIOY-PEZKQFAQSA-N
• XLogP: 22.87
• TPSA: 467.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2272.64
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one?

The IUPAC name of (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one (CID 159276423) is (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one.

What is the SMILES notation for (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one?

The canonical SMILES for (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one is C.CC[C@@](C)(N)C(=O)CCC(F)(F)F.CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)CCC(F)(F)F.CC[C@@](C)(Nc1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1)C(=O)CCC(F)(F)F.CC[C@@](C)(Nc1ccnc(Cl)n1)C(=O)CCC(F)(F)F.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Clc1ccnc(Cl)n1.O=P(Cl)(Cl)Cl.O=c1cc[nH]c(=O)[nH]1.

What is the InChIKey of (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one?

The InChIKey is KYJBFTFYGKXIOY-PEZKQFAQSA-N. The full InChI is InChI=1S/C26H26F3N5O3S.C20H23BN2O4S.C19H20F3N5O.C12H15ClF3N3O.C8H14F3NO.C4H2Cl2N2.C4H4N2O2.CH4.Cl3OP/c1-4-25(3,21(35)11-13-26(27,28)29)33-22-12-15-30-23(32-22)20-16-34(24-19(20)6-5-14-31-24)38(36,37)18-9-7-17(2)8-10-18;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;1-3-18(2,14(28)6-8-19(20,21)22)27-15-7-10-24-17(26-15)13-11-25-16-12(13)5-4-9-23-16;1-3-11(2,8(20)4-6-12(14,15)16)19-9-5-7-17-10(13)18-9;1-3-7(2,12)6(13)4-5-8(9,10)11;5-3-1-2-7-4(6)8-3;7-3-1-2-5-4(8)6-3;;1-5(2,3)4/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,30,32,33);6-13H,1-5H3;4-5,7,9-11H,3,6,8H2,1-2H3,(H,23,25)(H,24,26,27);5,7H,3-4,6H2,1-2H3,(H,17,18,19);3-5,12H2,1-2H3;1-2H;1-2H,(H2,5,6,7,8);1H4;/t25-;;18-;11-;7-;;;;/m1.111..../s1.

What are the key properties of (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one?

(5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one has a molecular weight of 2272.64 g/mol, XLogP of 22.87, 29 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-amino-1,1,1-trifluoro-5-methylheptan-4-one;(5R)-5-[(2-chloropyrimidin-4-yl)amino]-1,1,1-trifluoro-5-methylheptan-4-one;2,4-dichloropyrimidine;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phosphoryl trichloride;1H-pyrimidine-2,4-dione;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one;(5R)-1,1,1-trifluoro-5-methyl-5-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]heptan-4-one is sourced from PubChem (CID 159276423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).