1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone

C34H33F2N5O3 — CID 58286750

About 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone

1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone (PubChem CID 58286750) has the molecular formula C34H33F2N5O3 and a molecular weight of 597.67 g/mol. Its IUPAC name is 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 58286750
• Molecular Formula: C34H33F2N5O3
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.26
• IUPAC Name: 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone
• SMILES: CCN1CCC(COc2n[nH]c3nccc(Oc4ccc(Cc5ncccc5C(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
• InChI: InChI=1S/C34H33F2N5O3/c1-2-41-16-12-23(13-17-41)21-43-34-32-31(11-15-38-33(32)39-40-34)44-30-10-7-24(18-27(30)36)19-28-26(4-3-14-37-28)29(42)20-22-5-8-25(35)9-6-22/h3-11,14-15,18,23H,2,12-13,16-17,19-21H2,1H3,(H,38,39,40)
• InChIKey: ZJAJHHHRQOKCMX-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone (CID 58286750) is 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone is CCN1CCC(COc2n[nH]c3nccc(Oc4ccc(Cc5ncccc5C(=O)Cc5ccc(F)cc5)cc4F)c23)CC1.

What is the InChIKey of 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone?

The InChIKey is ZJAJHHHRQOKCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O3/c1-2-41-16-12-23(13-17-41)21-43-34-32-31(11-15-38-33(32)39-40-34)44-30-10-7-24(18-27(30)36)19-28-26(4-3-14-37-28)29(42)20-22-5-8-25(35)9-6-22/h3-11,14-15,18,23H,2,12-13,16-17,19-21H2,1H3,(H,38,39,40).

What are the key properties of 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone?

1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 597.67 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]methyl]-3-pyridinyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 58286750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).