3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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

C88H91F8N25O9S2 — CID 172929780

About 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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 172929780) has the molecular formula C88H91F8N25O9S2 and a molecular weight of 1858.98 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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: 172929780
• Molecular Formula: C88H91F8N25O9S2
• Molecular Weight: 1858.98 g/mol
• Exact Mass: 1857.67
• IUPAC Name: 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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: CC(C)(C)C(C/C(N)=N/O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(Cc1noc(=O)[nH]1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.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(CC#N)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H27F2N5O4S.C25H24F2N6O2S.C19H19F2N7O2.C18H21F2N7O/c1-15-6-8-17(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;1-15-5-7-17(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;1-19(2,3)13(5-14-26-18(29)30-28-14)25-17-12(21)8-24-16(27-17)11-7-23-15-10(11)4-9(20)6-22-15;1-18(2,3)13(5-14(21)27-28)25-17-12(20)8-24-16(26-17)11-7-23-15-10(11)4-9(19)6-22-15/h6-10,12-14,21H,11H2,1-5H3,(H,29,31,32);5-8,11-14,21H,9H2,1-4H3,(H,29,31,32);4,6-8,13H,5H2,1-3H3,(H,22,23)(H,24,25,27)(H,26,28,29);4,6-8,13,28H,5H2,1-3H3,(H2,21,27)(H,22,23)(H,24,25,26)
• InChIKey: WLUZXMRRBUNTMV-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 480.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.98
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

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-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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 172929780) is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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 CC(C)(C)C(C/C(N)=N/O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)C(Cc1noc(=O)[nH]1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.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(CC#N)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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 WLUZXMRRBUNTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4S.C25H24F2N6O2S.C19H19F2N7O2.C18H21F2N7O/c1-15-6-8-17(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;1-15-5-7-17(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;1-19(2,3)13(5-14-26-18(29)30-28-14)25-17-12(21)8-24-16(27-17)11-7-23-15-10(11)4-9(20)6-22-15;1-18(2,3)13(5-14(21)27-28)25-17-12(20)8-24-16(26-17)11-7-23-15-10(11)4-9(19)6-22-15/h6-10,12-14,21H,11H2,1-5H3,(H,29,31,32);5-8,11-14,21H,9H2,1-4H3,(H,29,31,32);4,6-8,13H,5H2,1-3H3,(H,22,23)(H,24,25,27)(H,26,28,29);4,6-8,13,28H,5H2,1-3H3,(H2,21,27)(H,22,23)(H,24,25,26).

What are the key properties of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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 1858.98 g/mol, XLogP of 16.07, 23 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile;3-[2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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-1H-pyrrolo[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 172929780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).