(E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide

C24H32FN5O2 — CID 146173139

IUPAC(E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cc(O)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)cc1F
InChIInChI=1S/C24H32FN5O2/c1-23(2)13-16(14-24(3,4)29-23)30(6)21-9-8-19(27-28-21)17-12-18(25)15(11-20(17)31)7-10-22(32)26-5/h7-12,16,29,31H,13-14H2,1-6H3,(H,26,32)/b10-7+
InChIKeyKPWUAWWTZWKZTH-JXMROGBWSA-N
MW441.55 g/mol
LogP3.49
Rot. Bonds5

About (E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide

(E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide (PubChem CID 146173139) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide
PubChem CID146173139
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name(E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cc(O)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)cc1F
InChIInChI=1S/C24H32FN5O2/c1-23(2)13-16(14-24(3,4)29-23)30(6)21-9-8-19(27-28-21)17-12-18(25)15(11-20(17)31)7-10-22(32)26-5/h7-12,16,29,31H,13-14H2,1-6H3,(H,26,32)/b10-7+
InChIKeyKPWUAWWTZWKZTH-JXMROGBWSA-N
XLogP3.49
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.49
H-Bond Donors ≤ 53
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)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide (CID 146173139) is (E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1cc(O)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)cc1F.
What is the InChIKey of (E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide?
The InChIKey is KPWUAWWTZWKZTH-JXMROGBWSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-23(2)13-16(14-24(3,4)29-23)30(6)21-9-8-19(27-28-21)17-12-18(25)15(11-20(17)31)7-10-22(32)26-5/h7-12,16,29,31H,13-14H2,1-6H3,(H,26,32)/b10-7+.
What are the key properties of (E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide?
(E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide has a molecular weight of 441.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 146173139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).