(E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide

C25H32FN5O2 — CID 155386572

IUPAC(E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cc(O)c(-c2ccc(N(C)C3C[C@]4(C)CCC[C@](C)(C3)N4)nn2)cc1F
InChIInChI=1S/C25H32FN5O2/c1-24-10-5-11-25(2,30-24)15-17(14-24)31(4)22-8-7-20(28-29-22)18-13-19(26)16(12-21(18)32)6-9-23(33)27-3/h6-9,12-13,17,30,32H,5,10-11,14-15H2,1-4H3,(H,27,33)/b9-6+/t17?,24-,25+
InChIKeyRQBLNGJYEXROSO-NHMJMQNOSA-N
MW453.56 g/mol
LogP3.64
Rot. Bonds5

About (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide

(E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide (PubChem CID 155386572) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide
PubChem CID155386572
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name(E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cc(O)c(-c2ccc(N(C)C3C[C@]4(C)CCC[C@](C)(C3)N4)nn2)cc1F
InChIInChI=1S/C25H32FN5O2/c1-24-10-5-11-25(2,30-24)15-17(14-24)31(4)22-8-7-20(28-29-22)18-13-19(26)16(12-21(18)32)6-9-23(33)27-3/h6-9,12-13,17,30,32H,5,10-11,14-15H2,1-4H3,(H,27,33)/b9-6+/t17?,24-,25+
InChIKeyRQBLNGJYEXROSO-NHMJMQNOSA-N
XLogP3.64
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide with MolForge

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Related Compounds

(R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155284649
US11208399, Example 4
CID 155284580
US11208399, Example 53
CID 155284733
5-Fluoro-2-{6-[methyl-(2,2,6,6-tetramethyl-piperidin-4-yl)-amino]-pyridazin-3-yl}-phenol
CID 136253018
3-Hydroxy-4-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)benzonitrile
CID 136253042
4-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 154598823
4-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one
CID 154598827
US11208399, Example 48
CID 155284639
US11208399, Example 12
CID 155284666
US11208399, Example 102
CID 155284547
US11208399, Example 99
CID 155284564
US11208399, Example 50
CID 155284572

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide (CID 155386572) is (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1cc(O)c(-c2ccc(N(C)C3C[C@]4(C)CCC[C@](C)(C3)N4)nn2)cc1F.
What is the InChIKey of (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide?
The InChIKey is RQBLNGJYEXROSO-NHMJMQNOSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-24-10-5-11-25(2,30-24)15-17(14-24)31(4)22-8-7-20(28-29-22)18-13-19(26)16(12-21(18)32)6-9-23(33)27-3/h6-9,12-13,17,30,32H,5,10-11,14-15H2,1-4H3,(H,27,33)/b9-6+/t17?,24-,25+.
What are the key properties of (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide?
(E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide has a molecular weight of 453.56 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 155386572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).