4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one

C26H29F2N5O2 — CID 147676302

IUPAC4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1ccc(-c2c(O)cc(-c3ccn(C)c(=O)c3)c(F)c2F)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C26H29F2N5O2/c1-25-8-9-26(2,31-25)14-16(13-25)33(4)20-6-5-18(29-30-20)22-19(34)12-17(23(27)24(22)28)15-7-10-32(3)21(35)11-15/h5-7,10-12,16,31,34H,8-9,13-14H2,1-4H3/t16?,25-,26+
InChIKeyGOFWFXLOKXZSSU-FUXRKLIYSA-N
MW481.55 g/mol
LogP3.99
Rot. Bonds4

About 4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 147676302) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID147676302
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1ccc(-c2c(O)cc(-c3ccn(C)c(=O)c3)c(F)c2F)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C26H29F2N5O2/c1-25-8-9-26(2,31-25)14-16(13-25)33(4)20-6-5-18(29-30-20)22-19(34)12-17(23(27)24(22)28)15-7-10-32(3)21(35)11-15/h5-7,10-12,16,31,34H,8-9,13-14H2,1-4H3/t16?,25-,26+
InChIKeyGOFWFXLOKXZSSU-FUXRKLIYSA-N
XLogP3.99
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]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-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one (CID 147676302) is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]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-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one is CN(c1ccc(-c2c(O)cc(-c3ccn(C)c(=O)c3)c(F)c2F)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2.
What is the InChIKey of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is GOFWFXLOKXZSSU-FUXRKLIYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-25-8-9-26(2,31-25)14-16(13-25)33(4)20-6-5-18(29-30-20)22-19(34)12-17(23(27)24(22)28)15-7-10-32(3)21(35)11-15/h5-7,10-12,16,31,34H,8-9,13-14H2,1-4H3/t16?,25-,26+.
What are the key properties of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 481.55 g/mol, XLogP of 3.99, 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-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-2,3-difluoro-5-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 147676302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).