3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C26H26FN7O3 — CID 126672284

About 3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126672284) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 126672284
• Molecular Formula: C26H26FN7O3
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@@H](O)C(N4CCOCC4)C3)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/C26H26FN7O3/c27-17-3-1-2-16(13-28)24(17)18-12-20(25-19(30-18)14-29-26(25)36)34-7-5-23(31-34)33-6-4-22(35)21(15-33)32-8-10-37-11-9-32/h1-3,5,7,12,21-22,35H,4,6,8-11,14-15H2,(H,29,36)/t21?,22-/m1/s1
• InChIKey: JHJWFGJCRATYPM-FOIFJWKZSA-N
• XLogP: 1.46
• TPSA: 119.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126672284) is 3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]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-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The canonical SMILES for 3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@@H](O)C(N4CCOCC4)C3)n2)c2c(n1)CNC2=O.

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

The InChIKey is JHJWFGJCRATYPM-FOIFJWKZSA-N. The full InChI is InChI=1S/C26H26FN7O3/c27-17-3-1-2-16(13-28)24(17)18-12-20(25-19(30-18)14-29-26(25)36)34-7-5-23(31-34)33-6-4-22(35)21(15-33)32-8-10-37-11-9-32/h1-3,5,7,12,21-22,35H,4,6,8-11,14-15H2,(H,29,36)/t21?,22-/m1/s1.

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

3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 503.54 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-[3-[(4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126672284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).