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

C27H32FN5O2 — CID 154598823

IUPAC4-[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
SMILESCN(c1ccc(-c2cc(F)c(-c3ccn(C)c(=O)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2
InChIInChI=1S/C27H32FN5O2/c1-26-9-5-10-27(2,31-26)16-18(15-26)33(4)24-7-6-22(29-30-24)20-13-21(28)19(14-23(20)34)17-8-11-32(3)25(35)12-17/h6-8,11-14,18,31,34H,5,9-10,15-16H2,1-4H3/t18?,26-,27+
InChIKeyZNOJNRDYRPIIHE-YZNDILABSA-N
MW477.58 g/mol
LogP4.24
Rot. Bonds4

About 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

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 (PubChem CID 154598823) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID154598823
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name4-[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
SMILESCN(c1ccc(-c2cc(F)c(-c3ccn(C)c(=O)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2
InChIInChI=1S/C27H32FN5O2/c1-26-9-5-10-27(2,31-26)16-18(15-26)33(4)24-7-6-22(29-30-24)20-13-21(28)19(14-23(20)34)17-8-11-32(3)25(35)12-17/h6-8,11-14,18,31,34H,5,9-10,15-16H2,1-4H3/t18?,26-,27+
InChIKeyZNOJNRDYRPIIHE-YZNDILABSA-N
XLogP4.24
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(fluoromethyl)pyridin-2-one
CID 154598827
(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
US11208399, Example 50
CID 155284572
US11208399, Example 52
CID 155284725
US11208399, Example 65
CID 155284867
2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 172675458
5-cyclopropyl-2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 164544826
5-(4-fluorophenyl)-2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 170442473

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1ccc(-c2cc(F)c(-c3ccn(C)c(=O)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2.
What is the InChIKey of 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?
The InChIKey is ZNOJNRDYRPIIHE-YZNDILABSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-26-9-5-10-27(2,31-26)16-18(15-26)33(4)24-7-6-22(29-30-24)20-13-21(28)19(14-23(20)34)17-8-11-32(3)25(35)12-17/h6-8,11-14,18,31,34H,5,9-10,15-16H2,1-4H3/t18?,26-,27+.
What are the key properties of 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?
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 has a molecular weight of 477.58 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154598823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).