(3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid

C22H22F3N3O3 — CID 68540625

IUPAC(3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
SMILESC1=Cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O.C2HF3O2/c1-2-14-4-5-17(12-16(14)3-1)18-6-7-20(22-21-18)24-19-13-23-10-8-15(19)9-11-23;3-2(4,5)1(6)7/h1,3-7,12,15,19H,2,8-11,13H2;(H,6,7)/t19-;/m0./s1
InChIKeyJIMGHZBOWMXJNE-FYZYNONXSA-N
MW433.43 g/mol
LogP3.82
Rot. Bonds3

About (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid

(3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid (PubChem CID 68540625) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
PubChem CID68540625
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name(3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
SMILESC1=Cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O.C2HF3O2/c1-2-14-4-5-17(12-16(14)3-1)18-6-7-20(22-21-18)24-19-13-23-10-8-15(19)9-11-23;3-2(4,5)1(6)7/h1,3-7,12,15,19H,2,8-11,13H2;(H,6,7)/t19-;/m0./s1
InChIKeyJIMGHZBOWMXJNE-FYZYNONXSA-N
XLogP3.82
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid (CID 68540625) is (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid is C1=Cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
The InChIKey is JIMGHZBOWMXJNE-FYZYNONXSA-N. The full InChI is InChI=1S/C20H21N3O.C2HF3O2/c1-2-14-4-5-17(12-16(14)3-1)18-6-7-20(22-21-18)24-19-13-23-10-8-15(19)9-11-23;3-2(4,5)1(6)7/h1,3-7,12,15,19H,2,8-11,13H2;(H,6,7)/t19-;/m0./s1.
What are the key properties of (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid?
(3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-(1H-inden-5-yl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68540625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).