4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

C31H27F3N6O4 — CID 58286821

IUPAC4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(Cc1ccc(Oc2ccnc3[nH]nc(OC4CCN(CCF)CC4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H27F3N6O4/c32-11-16-39-14-9-22(10-15-39)43-30-28-27(8-12-35-29(28)37-38-30)44-26-6-1-19(17-24(26)34)18-25(41)23-7-13-36-40(31(23)42)21-4-2-20(33)3-5-21/h1-8,12-13,17,22H,9-11,14-16,18H2,(H,35,37,38)
InChIKeyQEHOBCYEJKKALC-UHFFFAOYSA-N
MW604.59 g/mol
LogP4.81
Rot. Bonds10

About 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 58286821) has the molecular formula C31H27F3N6O4 and a molecular weight of 604.59 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
PubChem CID58286821
Molecular FormulaC31H27F3N6O4
Molecular Weight604.59 g/mol
Exact Mass604.20
IUPAC Name4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(Cc1ccc(Oc2ccnc3[nH]nc(OC4CCN(CCF)CC4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H27F3N6O4/c32-11-16-39-14-9-22(10-15-39)43-30-28-27(8-12-35-29(28)37-38-30)44-26-6-1-19(17-24(26)34)18-25(41)23-7-13-36-40(31(23)42)21-4-2-20(33)3-5-21/h1-8,12-13,17,22H,9-11,14-16,18H2,(H,35,37,38)
InChIKeyQEHOBCYEJKKALC-UHFFFAOYSA-N
XLogP4.81
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 58286821) is 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is O=C(Cc1ccc(Oc2ccnc3[nH]nc(OC4CCN(CCF)CC4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is QEHOBCYEJKKALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O4/c32-11-16-39-14-9-22(10-15-39)43-30-28-27(8-12-35-29(28)37-38-30)44-26-6-1-19(17-24(26)34)18-25(41)23-7-13-36-40(31(23)42)21-4-2-20(33)3-5-21/h1-8,12-13,17,22H,9-11,14-16,18H2,(H,35,37,38).
What are the key properties of 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 604.59 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-[[3-[1-(2-fluoroethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 58286821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).