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

C30H26F2N6O4 — CID 58286889

IUPAC4-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCN1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1
InChIInChI=1S/C30H26F2N6O4/c1-37-14-10-21(11-15-37)41-29-27-26(9-12-33-28(27)35-36-29)42-25-7-2-18(16-23(25)32)17-24(39)22-8-13-34-38(30(22)40)20-5-3-19(31)4-6-20/h2-9,12-13,16,21H,10-11,14-15,17H2,1H3,(H,33,35,36)
InChIKeyFXBCKUXTBKMBBV-UHFFFAOYSA-N
MW572.57 g/mol
LogP4.47
Rot. Bonds8

About 4-[2-[3-fluoro-4-[[3-(1-methylpiperidin-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-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 58286889) has the molecular formula C30H26F2N6O4 and a molecular weight of 572.57 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[[3-(1-methylpiperidin-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-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
PubChem CID58286889
Molecular FormulaC30H26F2N6O4
Molecular Weight572.57 g/mol
Exact Mass572.20
IUPAC Name4-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCN1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1
InChIInChI=1S/C30H26F2N6O4/c1-37-14-10-21(11-15-37)41-29-27-26(9-12-33-28(27)35-36-29)42-25-7-2-18(16-23(25)32)17-24(39)22-8-13-34-38(30(22)40)20-5-3-19(31)4-6-20/h2-9,12-13,16,21H,10-11,14-15,17H2,1H3,(H,33,35,36)
InChIKeyFXBCKUXTBKMBBV-UHFFFAOYSA-N
XLogP4.47
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-[3-fluoro-4-[[3-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 58286889) is 4-[2-[3-fluoro-4-[[3-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is CN1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1.
What is the InChIKey of 4-[2-[3-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is FXBCKUXTBKMBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O4/c1-37-14-10-21(11-15-37)41-29-27-26(9-12-33-28(27)35-36-29)42-25-7-2-18(16-23(25)32)17-24(39)22-8-13-34-38(30(22)40)20-5-3-19(31)4-6-20/h2-9,12-13,16,21H,10-11,14-15,17H2,1H3,(H,33,35,36).
What are the key properties of 4-[2-[3-fluoro-4-[[3-(1-methylpiperidin-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-methylpiperidin-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 572.57 g/mol, XLogP of 4.47, 8 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-methylpiperidin-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 58286889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).