3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one

C32H26FN5O5 — CID 159724838

About 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one

3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one (PubChem CID 159724838) has the molecular formula C32H26FN5O5 and a molecular weight of 579.59 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one
• PubChem CID: 159724838
• Molecular Formula: C32H26FN5O5
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.19
• IUPAC Name: 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one
• SMILES: C[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(CC(=O)c4cc5c(O)cccc5n(-c5ccccc5)c4=O)cc3F)c12
• InChI: InChI=1S/C32H26FN5O5/c1-18(17-39)35-31-29-28(12-13-34-30(29)36-37-31)43-27-11-10-19(14-23(27)33)15-26(41)22-16-21-24(8-5-9-25(21)40)38(32(22)42)20-6-3-2-4-7-20/h2-14,16,18,39-40H,15,17H2,1H3,(H2,34,35,36,37)/t18-/m1/s1
• InChIKey: NAMRDZUDCHNBDX-GOSISDBHSA-N
• XLogP: 5.12
• TPSA: 142.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one?

The IUPAC name of 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one (CID 159724838) is 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one.

What is the SMILES notation for 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one?

The canonical SMILES for 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one is C[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(CC(=O)c4cc5c(O)cccc5n(-c5ccccc5)c4=O)cc3F)c12.

What is the InChIKey of 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one?

The InChIKey is NAMRDZUDCHNBDX-GOSISDBHSA-N. The full InChI is InChI=1S/C32H26FN5O5/c1-18(17-39)35-31-29-28(12-13-34-30(29)36-37-31)43-27-11-10-19(14-23(27)33)15-26(41)22-16-21-24(8-5-9-25(21)40)38(32(22)42)20-6-3-2-4-7-20/h2-14,16,18,39-40H,15,17H2,1H3,(H2,34,35,36,37)/t18-/m1/s1.

What are the key properties of 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one?

3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one has a molecular weight of 579.59 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one is sourced from PubChem (CID 159724838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).