(S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol

C21H24F3N3O2 — CID 170214288

IUPAC(S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc([C@@H](O)C2CN3CCC2CC3)cc1C
InChIInChI=1S/C21H24F3N3O2/c1-12-9-17(20(28)16-11-27-7-5-13(16)6-8-27)25-26-19(12)15-4-3-14(21(22,23)24)10-18(15)29-2/h3-4,9-10,13,16,20,28H,5-8,11H2,1-2H3/t16?,20-/m0/s1
InChIKeyISSJMKKXCVJQNZ-FZCLLLDFSA-N
MW407.44 g/mol
LogP3.85
Rot. Bonds4

About (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol

(S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol (PubChem CID 170214288) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol.

Molecular Properties

Compound Name(S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
PubChem CID170214288
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name(S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc([C@@H](O)C2CN3CCC2CC3)cc1C
InChIInChI=1S/C21H24F3N3O2/c1-12-9-17(20(28)16-11-27-7-5-13(16)6-8-27)25-26-19(12)15-4-3-14(21(22,23)24)10-18(15)29-2/h3-4,9-10,13,16,20,28H,5-8,11H2,1-2H3/t16?,20-/m0/s1
InChIKeyISSJMKKXCVJQNZ-FZCLLLDFSA-N
XLogP3.85
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol?
The IUPAC name of (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol (CID 170214288) is (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol.
What is the SMILES notation for (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol?
The canonical SMILES for (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol is COc1cc(C(F)(F)F)ccc1-c1nnc([C@@H](O)C2CN3CCC2CC3)cc1C.
What is the InChIKey of (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol?
The InChIKey is ISSJMKKXCVJQNZ-FZCLLLDFSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-12-9-17(20(28)16-11-27-7-5-13(16)6-8-27)25-26-19(12)15-4-3-14(21(22,23)24)10-18(15)29-2/h3-4,9-10,13,16,20,28H,5-8,11H2,1-2H3/t16?,20-/m0/s1.
What are the key properties of (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol?
(S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol has a molecular weight of 407.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1-azabicyclo[2.2.2]octan-3-yl-[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methanol is sourced from PubChem (CID 170214288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).