3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

C102H103F8N25O13S4 — CID 172923565

About 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (PubChem CID 172923565) has the molecular formula C102H103F8N25O13S4 and a molecular weight of 2167.36 g/mol. Its IUPAC name is 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• PubChem CID: 172923565
• Molecular Formula: C102H103F8N25O13S4
• Molecular Weight: 2167.36 g/mol
• Exact Mass: 2165.69
• IUPAC Name: 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• SMILES: COC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(C/C(N)=N/O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC#N)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(Cc4noc(=O)[nH]4)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H25F2N7O4S.C26H27F2N5O4S.C25H27F2N7O3S.C25H24F2N6O2S/c1-14-5-7-16(8-6-14)40(37,38)35-13-18(17-9-15(27)11-30-24(17)35)22-29-12-19(28)23(33-22)31-20(26(2,3)4)10-21-32-25(36)39-34-21;1-15-6-8-17(9-7-15)38(35,36)33-14-19(18-10-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(26(2,3)4)11-22(34)37-5;1-14-5-7-16(8-6-14)38(36,37)34-13-18(17-9-15(26)11-30-24(17)34)22-29-12-19(27)23(32-22)31-20(25(2,3)4)10-21(28)33-35;1-15-5-7-17(8-6-15)36(34,35)33-14-19(18-11-16(26)12-30-24(18)33)22-29-13-20(27)23(32-22)31-21(9-10-28)25(2,3)4/h5-9,11-13,20H,10H2,1-4H3,(H,29,31,33)(H,32,34,36);6-10,12-14,21H,11H2,1-5H3,(H,29,31,32);5-9,11-13,20,35H,10H2,1-4H3,(H2,28,33)(H,29,31,32);5-8,11-14,21H,9H2,1-4H3,(H,29,31,32)
• InChIKey: NDEPJWMJTJSARO-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 526.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2167.36
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The IUPAC name of 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (CID 172923565) is 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

What is the SMILES notation for 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The canonical SMILES for 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is COC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(C/C(N)=N/O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC#N)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(Cc4noc(=O)[nH]4)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The InChIKey is NDEPJWMJTJSARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O4S.C26H27F2N5O4S.C25H27F2N7O3S.C25H24F2N6O2S/c1-14-5-7-16(8-6-14)40(37,38)35-13-18(17-9-15(27)11-30-24(17)35)22-29-12-19(28)23(33-22)31-20(26(2,3)4)10-21-32-25(36)39-34-21;1-15-6-8-17(9-7-15)38(35,36)33-14-19(18-10-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(26(2,3)4)11-22(34)37-5;1-14-5-7-16(8-6-14)38(36,37)34-13-18(17-9-15(26)11-30-24(17)34)22-29-12-19(27)23(32-22)31-20(25(2,3)4)10-21(28)33-35;1-15-5-7-17(8-6-15)36(34,35)33-14-19(18-11-16(26)12-30-24(18)33)22-29-13-20(27)23(32-22)31-21(9-10-28)25(2,3)4/h5-9,11-13,20H,10H2,1-4H3,(H,29,31,33)(H,32,34,36);6-10,12-14,21H,11H2,1-5H3,(H,29,31,32);5-9,11-13,20,35H,10H2,1-4H3,(H2,28,33)(H,29,31,32);5-8,11-14,21H,9H2,1-4H3,(H,29,31,32).

What are the key properties of 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate has a molecular weight of 2167.36 g/mol, XLogP of 18.11, 27 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]-4H-1,2,4-oxadiazol-5-one;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-N'-hydroxy-4,4-dimethylpentanimidamide;methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 172923565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).