4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid

C19H20F3N5O5 — CID 67070087

IUPAC4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O3.C2HF3O2/c18-13-2-1-12(9-15(13)22(23)24)14-3-4-17(20-19-14)25-16-10-21-7-5-11(16)6-8-21;3-2(4,5)1(6)7/h1-4,9,11,16H,5-8,10,18H2;(H,6,7)/t16-;/m0./s1
InChIKeyBNLSZBLYJVLZJG-NTISSMGPSA-N
MW455.39 g/mol
LogP2.74
Rot. Bonds4

About 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid

4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid (PubChem CID 67070087) has the molecular formula C19H20F3N5O5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid
PubChem CID67070087
Molecular FormulaC19H20F3N5O5
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC Name4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O3.C2HF3O2/c18-13-2-1-12(9-15(13)22(23)24)14-3-4-17(20-19-14)25-16-10-21-7-5-11(16)6-8-21;3-2(4,5)1(6)7/h1-4,9,11,16H,5-8,10,18H2;(H,6,7)/t16-;/m0./s1
InChIKeyBNLSZBLYJVLZJG-NTISSMGPSA-N
XLogP2.74
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid (CID 67070087) is 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid is Nc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)nn2)cc1[N+](=O)[O-].O=C(O)C(F)(F)F.
What is the InChIKey of 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid?
The InChIKey is BNLSZBLYJVLZJG-NTISSMGPSA-N. The full InChI is InChI=1S/C17H19N5O3.C2HF3O2/c18-13-2-1-12(9-15(13)22(23)24)14-3-4-17(20-19-14)25-16-10-21-7-5-11(16)6-8-21;3-2(4,5)1(6)7/h1-4,9,11,16H,5-8,10,18H2;(H,6,7)/t16-;/m0./s1.
What are the key properties of 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid?
4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid has a molecular weight of 455.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-2-nitroaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67070087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).