(E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one

C24H31FN4O2 — CID 170116017

IUPAC(E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(O)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)cc1F
InChIInChI=1S/C24H31FN4O2/c1-15(30)7-8-16-11-21(31)18(12-19(16)25)20-9-10-22(27-26-20)29(6)17-13-23(2,3)28-24(4,5)14-17/h7-12,17,28,31H,13-14H2,1-6H3/b8-7+
InChIKeyNJCQAJJKKQFRBK-BQYQJAHWSA-N
MW426.54 g/mol
LogP4.34
Rot. Bonds5

About (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one

(E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one (PubChem CID 170116017) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one
PubChem CID170116017
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name(E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(O)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)cc1F
InChIInChI=1S/C24H31FN4O2/c1-15(30)7-8-16-11-21(31)18(12-19(16)25)20-9-10-22(27-26-20)29(6)17-13-23(2,3)28-24(4,5)14-17/h7-12,17,28,31H,13-14H2,1-6H3/b8-7+
InChIKeyNJCQAJJKKQFRBK-BQYQJAHWSA-N
XLogP4.34
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one (CID 170116017) is (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(O)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)cc1F.
What is the InChIKey of (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one?
The InChIKey is NJCQAJJKKQFRBK-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-15(30)7-8-16-11-21(31)18(12-19(16)25)20-9-10-22(27-26-20)29(6)17-13-23(2,3)28-24(4,5)14-17/h7-12,17,28,31H,13-14H2,1-6H3/b8-7+.
What are the key properties of (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one?
(E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one has a molecular weight of 426.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 170116017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).