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

C27H31F2N5O2 — CID 154598827

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-(fluoromethyl)pyridin-2-one
SMILESCN(c1ccc(-c2cc(F)c(-c3ccn(CF)c(=O)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2
InChIInChI=1S/C27H31F2N5O2/c1-26-8-4-9-27(2,32-26)15-18(14-26)33(3)24-6-5-22(30-31-24)20-12-21(29)19(13-23(20)35)17-7-10-34(16-28)25(36)11-17/h5-7,10-13,18,32,35H,4,8-9,14-16H2,1-3H3/t18?,26-,27+
InChIKeyUJPSJBLXAAGEEJ-YZNDILABSA-N
MW495.57 g/mol
LogP4.63
Rot. Bonds5

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-(fluoromethyl)pyridin-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-(fluoromethyl)pyridin-2-one (PubChem CID 154598827) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 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-(fluoromethyl)pyridin-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-(fluoromethyl)pyridin-2-one
PubChem CID154598827
Molecular FormulaC27H31F2N5O2
Molecular Weight495.57 g/mol
Exact Mass495.24
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-(fluoromethyl)pyridin-2-one
SMILESCN(c1ccc(-c2cc(F)c(-c3ccn(CF)c(=O)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2
InChIInChI=1S/C27H31F2N5O2/c1-26-8-4-9-27(2,32-26)15-18(14-26)33(3)24-6-5-22(30-31-24)20-12-21(29)19(13-23(20)35)17-7-10-34(16-28)25(36)11-17/h5-7,10-13,18,32,35H,4,8-9,14-16H2,1-3H3/t18?,26-,27+
InChIKeyUJPSJBLXAAGEEJ-YZNDILABSA-N
XLogP4.63
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.63
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-(fluoromethyl)pyridin-2-one 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
(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 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 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?
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-(fluoromethyl)pyridin-2-one (CID 154598827) 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-(fluoromethyl)pyridin-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-(fluoromethyl)pyridin-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-(fluoromethyl)pyridin-2-one is CN(c1ccc(-c2cc(F)c(-c3ccn(CF)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-(fluoromethyl)pyridin-2-one?
The InChIKey is UJPSJBLXAAGEEJ-YZNDILABSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-26-8-4-9-27(2,32-26)15-18(14-26)33(3)24-6-5-22(30-31-24)20-12-21(29)19(13-23(20)35)17-7-10-34(16-28)25(36)11-17/h5-7,10-13,18,32,35H,4,8-9,14-16H2,1-3H3/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-(fluoromethyl)pyridin-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-(fluoromethyl)pyridin-2-one has a molecular weight of 495.57 g/mol, XLogP of 4.63, 5 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-(fluoromethyl)pyridin-2-one is sourced from PubChem (CID 154598827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).