N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C27H23F2N7O5 — CID 146432395

IUPACN-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCOCC(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C27H23F2N7O5/c1-40-14-17(13-37)32-25-23-22(9-10-30-24(23)34-35-25)41-21-7-4-16(12-20(21)29)33-26(38)19-8-11-31-36(27(19)39)18-5-2-15(28)3-6-18/h2-12,17,37H,13-14H2,1H3,(H,33,38)(H2,30,32,34,35)
InChIKeyGZRXBXMUDXUIGF-UHFFFAOYSA-N
MW563.52 g/mol
LogP3.25
Rot. Bonds10

About N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432395) has the molecular formula C27H23F2N7O5 and a molecular weight of 563.52 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID146432395
Molecular FormulaC27H23F2N7O5
Molecular Weight563.52 g/mol
Exact Mass563.17
IUPAC NameN-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCOCC(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C27H23F2N7O5/c1-40-14-17(13-37)32-25-23-22(9-10-30-24(23)34-35-25)41-21-7-4-16(12-20(21)29)33-26(38)19-8-11-31-36(27(19)39)18-5-2-15(28)3-6-18/h2-12,17,37H,13-14H2,1H3,(H,33,38)(H2,30,32,34,35)
InChIKeyGZRXBXMUDXUIGF-UHFFFAOYSA-N
XLogP3.25
TPSA156.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432395) is N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COCC(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12.
What is the InChIKey of N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is GZRXBXMUDXUIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O5/c1-40-14-17(13-37)32-25-23-22(9-10-30-24(23)34-35-25)41-21-7-4-16(12-20(21)29)33-26(38)19-8-11-31-36(27(19)39)18-5-2-15(28)3-6-18/h2-12,17,37H,13-14H2,1H3,(H,33,38)(H2,30,32,34,35).
What are the key properties of N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 563.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146432395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).