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

C29H29F2N5O4 — CID 159813991

About 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-(4-fluorophenyl)-3-methylpiperidin-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]-1-(4-fluorophenyl)-3-methylpiperidin-2-one (PubChem CID 159813991) has the molecular formula C29H29F2N5O4 and a molecular weight of 549.58 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]-1-(4-fluorophenyl)-3-methylpiperidin-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]-1-(4-fluorophenyl)-3-methylpiperidin-2-one
• PubChem CID: 159813991
• Molecular Formula: C29H29F2N5O4
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• 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]-1-(4-fluorophenyl)-3-methylpiperidin-2-one
• SMILES: C[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(CC(=O)C4(C)CCCN(c5ccc(F)cc5)C4=O)cc3F)c12
• InChI: InChI=1S/C29H29F2N5O4/c1-17(16-37)33-27-25-23(10-12-32-26(25)34-35-27)40-22-9-4-18(14-21(22)31)15-24(38)29(2)11-3-13-36(28(29)39)20-7-5-19(30)6-8-20/h4-10,12,14,17,37H,3,11,13,15-16H2,1-2H3,(H2,32,33,34,35)/t17-,29?/m1/s1
• InChIKey: NLJOAWKIJHECTA-RLDYEDSHSA-N
• XLogP: 4.77
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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]-1-(4-fluorophenyl)-3-methylpiperidin-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]-1-(4-fluorophenyl)-3-methylpiperidin-2-one (CID 159813991) is 3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-(4-fluorophenyl)-3-methylpiperidin-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]-1-(4-fluorophenyl)-3-methylpiperidin-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]-1-(4-fluorophenyl)-3-methylpiperidin-2-one is C[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(CC(=O)C4(C)CCCN(c5ccc(F)cc5)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]-1-(4-fluorophenyl)-3-methylpiperidin-2-one?

The InChIKey is NLJOAWKIJHECTA-RLDYEDSHSA-N. The full InChI is InChI=1S/C29H29F2N5O4/c1-17(16-37)33-27-25-23(10-12-32-26(25)34-35-27)40-22-9-4-18(14-21(22)31)15-24(38)29(2)11-3-13-36(28(29)39)20-7-5-19(30)6-8-20/h4-10,12,14,17,37H,3,11,13,15-16H2,1-2H3,(H2,32,33,34,35)/t17-,29?/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]-1-(4-fluorophenyl)-3-methylpiperidin-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]-1-(4-fluorophenyl)-3-methylpiperidin-2-one has a molecular weight of 549.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1-(4-fluorophenyl)-3-methylpiperidin-2-one is sourced from PubChem (CID 159813991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).