3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C87H77F4N25O8 — CID 159386032

About 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 159386032) has the molecular formula C87H77F4N25O8 and a molecular weight of 1676.73 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 159386032
• Molecular Formula: C87H77F4N25O8
• Molecular Weight: 1676.73 g/mol
• Exact Mass: 1675.63
• IUPAC Name: 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: CC1(O)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(O)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(NCCN3CCOCC3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(NCCO)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/C23H22FN7O2.C23H21FN6O2.C22H19FN6O2.C19H15FN6O2/c24-16-3-1-2-15(13-25)21(16)17-12-19(22-18(28-17)14-27-23(22)32)31-6-4-20(29-31)26-5-7-30-8-10-33-11-9-30;1-23(32)7-3-8-29(13-23)19-6-9-30(28-19)18-10-16(27-17-12-26-22(31)21(17)18)20-14(11-25)4-2-5-15(20)24;23-15-5-1-3-13(10-24)20(15)16-9-18(21-17(26-16)11-25-22(21)31)29-8-6-19(27-29)28-7-2-4-14(30)12-28;20-12-3-1-2-11(9-21)17(12)13-8-15(18-14(24-13)10-23-19(18)28)26-6-4-16(25-26)22-5-7-27/h1-4,6,12H,5,7-11,14H2,(H,26,29)(H,27,32);2,4-6,9-10,32H,3,7-8,12-13H2,1H3,(H,26,31);1,3,5-6,8-9,14,30H,2,4,7,11-12H2,(H,25,31);1-4,6,8,27H,5,7,10H2,(H,22,25)(H,23,28)
• InChIKey: LLMRVUWQIHGCOL-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 438.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1676.73
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The IUPAC name of 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 159386032) is 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The canonical SMILES for 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CC1(O)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(O)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(NCCN3CCOCC3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(NCCO)n2)c2c(n1)CNC2=O.

What is the InChIKey of 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The InChIKey is LLMRVUWQIHGCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2.C23H21FN6O2.C22H19FN6O2.C19H15FN6O2/c24-16-3-1-2-15(13-25)21(16)17-12-19(22-18(28-17)14-27-23(22)32)31-6-4-20(29-31)26-5-7-30-8-10-33-11-9-30;1-23(32)7-3-8-29(13-23)19-6-9-30(28-19)18-10-16(27-17-12-26-22(31)21(17)18)20-14(11-25)4-2-5-15(20)24;23-15-5-1-3-13(10-24)20(15)16-9-18(21-17(26-16)11-25-22(21)31)29-8-6-19(27-29)28-7-2-4-14(30)12-28;20-12-3-1-2-11(9-21)17(12)13-8-15(18-14(24-13)10-23-19(18)28)26-6-4-16(25-26)22-5-7-27/h1-4,6,12H,5,7-11,14H2,(H,26,29)(H,27,32);2,4-6,9-10,32H,3,7-8,12-13H2,1H3,(H,26,31);1,3,5-6,8-9,14,30H,2,4,7,11-12H2,(H,25,31);1-4,6,8,27H,5,7,10H2,(H,22,25)(H,23,28).

What are the key properties of 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1676.73 g/mol, XLogP of 8.21, 17 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-[3-(2-hydroxyethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 159386032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).