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

C30H28F2N6O5 — CID 148593531

IUPAC4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCOCC(C)(CCO)Nc1n[nH]c2nccc(Oc3ccc(CC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C30H28F2N6O5/c1-30(11-14-39,17-42-2)35-28-26-25(10-12-33-27(26)36-37-28)43-24-8-3-18(15-22(24)32)16-23(40)21-9-13-34-38(29(21)41)20-6-4-19(31)5-7-20/h3-10,12-13,15,39H,11,14,16-17H2,1-2H3,(H2,33,35,36,37)
InChIKeyNBCQFEHOGXGRQG-UHFFFAOYSA-N
MW590.59 g/mol
LogP4.20
Rot. Bonds12

About 4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 148593531) has the molecular formula C30H28F2N6O5 and a molecular weight of 590.59 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-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-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
PubChem CID148593531
Molecular FormulaC30H28F2N6O5
Molecular Weight590.59 g/mol
Exact Mass590.21
IUPAC Name4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCOCC(C)(CCO)Nc1n[nH]c2nccc(Oc3ccc(CC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C30H28F2N6O5/c1-30(11-14-39,17-42-2)35-28-26-25(10-12-33-27(26)36-37-28)43-24-8-3-18(15-22(24)32)16-23(40)21-9-13-34-38(29(21)41)20-6-4-19(31)5-7-20/h3-10,12-13,15,39H,11,14,16-17H2,1-2H3,(H2,33,35,36,37)
InChIKeyNBCQFEHOGXGRQG-UHFFFAOYSA-N
XLogP4.20
TPSA144.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 159985983
4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 159461052
N-[4-[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 146425759
3-[[4-[2-fluoro-4-[2-[2-(4-fluorophenyl)-3-oxopyridazin-4-yl]-2-oxoethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N-dimethylcyclobutane-1-carboxamide
CID 148899126
4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 58286842
4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride
CID 159653700
4-[2-[3-fluoro-4-[[3-(2-morpholin-4-ylethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 58286882
N-[3-fluoro-4-[[3-[[1-(methoxymethyl)cyclopropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 146432435
6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one
CID 158061540
1-ethyl-N-[3-fluoro-4-[[3-[(1-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 146432907
N-[3-fluoro-4-[[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 24876601
N-[3-fluoro-4-[[3-[[(2S)-2-(hydroxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 162678315

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-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-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 148593531) is 4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-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-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-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-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is COCC(C)(CCO)Nc1n[nH]c2nccc(Oc3ccc(CC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12.
What is the InChIKey of 4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is NBCQFEHOGXGRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O5/c1-30(11-14-39,17-42-2)35-28-26-25(10-12-33-27(26)36-37-28)43-24-8-3-18(15-22(24)32)16-23(40)21-9-13-34-38(29(21)41)20-6-4-19(31)5-7-20/h3-10,12-13,15,39H,11,14,16-17H2,1-2H3,(H2,33,35,36,37).
What are the key properties of 4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 590.59 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-[[3-[(4-hydroxy-1-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 148593531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).