2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol

C24H28FN7O2 — CID 167369930

IUPAC2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
SMILESCOc1ncnc(-c2ccc(-c3ccc(N(C)[C@H]4C5CC[C@@](C)([C@H]4F)N(C)C5)nn3)c(O)c2)n1
InChIInChI=1S/C24H28FN7O2/c1-24-10-9-15(12-31(24)2)20(21(24)25)32(3)19-8-7-17(29-30-19)16-6-5-14(11-18(16)33)22-26-13-27-23(28-22)34-4/h5-8,11,13,15,20-21,33H,9-10,12H2,1-4H3/t15?,20-,21-,24-/m0/s1
InChIKeyRYWOKBRAMLMCOB-CTBUIHGMSA-N
MW465.53 g/mol
LogP2.97
Rot. Bonds5

About 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol

2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol (PubChem CID 167369930) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
PubChem CID167369930
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Name2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
SMILESCOc1ncnc(-c2ccc(-c3ccc(N(C)[C@H]4C5CC[C@@](C)([C@H]4F)N(C)C5)nn3)c(O)c2)n1
InChIInChI=1S/C24H28FN7O2/c1-24-10-9-15(12-31(24)2)20(21(24)25)32(3)19-8-7-17(29-30-19)16-6-5-14(11-18(16)33)22-26-13-27-23(28-22)34-4/h5-8,11,13,15,20-21,33H,9-10,12H2,1-4H3/t15?,20-,21-,24-/m0/s1
InChIKeyRYWOKBRAMLMCOB-CTBUIHGMSA-N
XLogP2.97
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol with MolForge

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Related Compounds

2-[6-[[(1R,4R,5S,6R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369495
2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370208
2-[6-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167370075
4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 175847748
4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 166586721
4-[4-[5-[[(1R,4R,5S,6R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167368726
2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167369254
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167368833
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 154599008
2-[6-[[(1R,4R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 175847565
4-[4-[6-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369748
2-[6-[[(1S,5S,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369685

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The IUPAC name of 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol (CID 167369930) is 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol is COc1ncnc(-c2ccc(-c3ccc(N(C)[C@H]4C5CC[C@@](C)([C@H]4F)N(C)C5)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The InChIKey is RYWOKBRAMLMCOB-CTBUIHGMSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-24-10-9-15(12-31(24)2)20(21(24)25)32(3)19-8-7-17(29-30-19)16-6-5-14(11-18(16)33)22-26-13-27-23(28-22)34-4/h5-8,11,13,15,20-21,33H,9-10,12H2,1-4H3/t15?,20-,21-,24-/m0/s1.
What are the key properties of 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol has a molecular weight of 465.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 167369930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).