1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid

C23H25F3N4O3 — CID 66787658

About 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid

1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid (PubChem CID 66787658) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid
• PubChem CID: 66787658
• Molecular Formula: C23H25F3N4O3
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.19
• IUPAC Name: 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid
• SMILES: CN1C2CCC1CC(Oc1ccc(-c3ccc4c(ccn4C)c3)nn1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N4O.C2HF3O2/c1-24-10-9-15-11-14(3-7-20(15)24)19-6-8-21(23-22-19)26-18-12-16-4-5-17(13-18)25(16)2;3-2(4,5)1(6)7/h3,6-11,16-18H,4-5,12-13H2,1-2H3;(H,6,7)
• InChIKey: VVGJYPHGDNKCKN-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid (CID 66787658) is 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid is CN1C2CCC1CC(Oc1ccc(-c3ccc4c(ccn4C)c3)nn1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid?

The InChIKey is VVGJYPHGDNKCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.C2HF3O2/c1-24-10-9-15-11-14(3-7-20(15)24)19-6-8-21(23-22-19)26-18-12-16-4-5-17(13-18)25(16)2;3-2(4,5)1(6)7/h3,6-11,16-18H,4-5,12-13H2,1-2H3;(H,6,7).

What are the key properties of 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid?

1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66787658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).