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

C31H27F2N7O4 — CID 148899126

IUPAC3-[[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
SMILESCN(C)C(=O)C1CC(Nc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)C1
InChIInChI=1S/C31H27F2N7O4/c1-39(2)30(42)18-15-20(16-18)36-29-27-26(10-11-34-28(27)37-38-29)44-25-8-3-17(13-23(25)33)14-24(41)22-9-12-35-40(31(22)43)21-6-4-19(32)5-7-21/h3-13,18,20H,14-16H2,1-2H3,(H2,34,36,37,38)
InChIKeyPGLCPLQCPUDOOS-UHFFFAOYSA-N
MW599.60 g/mol
LogP4.28
Rot. Bonds9

About 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

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 (PubChem CID 148899126) has the molecular formula C31H27F2N7O4 and a molecular weight of 599.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID148899126
Molecular FormulaC31H27F2N7O4
Molecular Weight599.60 g/mol
Exact Mass599.21
IUPAC Name3-[[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
SMILESCN(C)C(=O)C1CC(Nc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)C1
InChIInChI=1S/C31H27F2N7O4/c1-39(2)30(42)18-15-20(16-18)36-29-27-26(10-11-34-28(27)37-38-29)44-25-8-3-17(13-23(25)33)14-24(41)22-9-12-35-40(31(22)43)21-6-4-19(32)5-7-21/h3-13,18,20H,14-16H2,1-2H3,(H2,34,36,37,38)
InChIKeyPGLCPLQCPUDOOS-UHFFFAOYSA-N
XLogP4.28
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
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
N-[3-fluoro-4-[[3-[[(1R)-2-(hydroxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 146432921
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
N-[4-[[3-[[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 67035886
N-[4-[[3-[[(3S)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride
CID 159837107
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)C1CC(Nc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)C1.
What is the InChIKey of 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?
The InChIKey is PGLCPLQCPUDOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N7O4/c1-39(2)30(42)18-15-20(16-18)36-29-27-26(10-11-34-28(27)37-38-29)44-25-8-3-17(13-23(25)33)14-24(41)22-9-12-35-40(31(22)43)21-6-4-19(32)5-7-21/h3-13,18,20H,14-16H2,1-2H3,(H2,34,36,37,38).
What are the key properties of 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?
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 has a molecular weight of 599.60 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148899126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).