4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one

C26H28F2N4O3 — CID 154598871

IUPAC4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2cc(O)c(-c3ccc(OC4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(F)c2F)cc1=O
InChIInChI=1S/C26H28F2N4O3/c1-25-8-4-9-26(2,31-25)14-16(13-25)35-20-6-5-18(29-30-20)22-19(33)12-17(23(27)24(22)28)15-7-10-32(3)21(34)11-15/h5-7,10-12,16,31,33H,4,8-9,13-14H2,1-3H3/t16?,25-,26+
InChIKeyWMYHAIDHZLUMNL-FUXRKLIYSA-N
MW482.53 g/mol
LogP4.33
Rot. Bonds4

About 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 154598871) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID154598871
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2cc(O)c(-c3ccc(OC4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(F)c2F)cc1=O
InChIInChI=1S/C26H28F2N4O3/c1-25-8-4-9-26(2,31-25)14-16(13-25)35-20-6-5-18(29-30-20)22-19(33)12-17(23(27)24(22)28)15-7-10-32(3)21(34)11-15/h5-7,10-12,16,31,33H,4,8-9,13-14H2,1-3H3/t16?,25-,26+
InChIKeyWMYHAIDHZLUMNL-FUXRKLIYSA-N
XLogP4.33
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one (CID 154598871) is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one is Cn1ccc(-c2cc(O)c(-c3ccc(OC4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(F)c2F)cc1=O.
What is the InChIKey of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is WMYHAIDHZLUMNL-FUXRKLIYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-25-8-4-9-26(2,31-25)14-16(13-25)35-20-6-5-18(29-30-20)22-19(33)12-17(23(27)24(22)28)15-7-10-32(3)21(34)11-15/h5-7,10-12,16,31,33H,4,8-9,13-14H2,1-3H3/t16?,25-,26+.
What are the key properties of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 482.53 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 154598871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).