3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid

C23H22F3N5O3 — CID 155845581

IUPAC3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2ccc3nnc(C4CCN(Cc5ccoc5)CC4)n3n2)cc1
InChIInChI=1S/C21H21N5O.C2HF3O2/c1-2-4-17(5-3-1)19-6-7-20-22-23-21(26(20)24-19)18-8-11-25(12-9-18)14-16-10-13-27-15-16;3-2(4,5)1(6)7/h1-7,10,13,15,18H,8-9,11-12,14H2;(H,6,7)
InChIKeyMDWVYFZIVGARAP-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.40
Rot. Bonds4

About 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid

3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (PubChem CID 155845581) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
PubChem CID155845581
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2ccc3nnc(C4CCN(Cc5ccoc5)CC4)n3n2)cc1
InChIInChI=1S/C21H21N5O.C2HF3O2/c1-2-4-17(5-3-1)19-6-7-20-22-23-21(26(20)24-19)18-8-11-25(12-9-18)14-16-10-13-27-15-16;3-2(4,5)1(6)7/h1-7,10,13,15,18H,8-9,11-12,14H2;(H,6,7)
InChIKeyMDWVYFZIVGARAP-UHFFFAOYSA-N
XLogP4.40
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 155828035
3-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
CID 155836609
6-(1-methylpyrazol-4-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 155832901
3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
CID 155834735
6-[1-(furan-3-ylmethyl)piperidin-4-yl]-1-methyl-4-pyridin-3-ylimidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155849243
2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154884873
4-(furan-3-ylmethyl)-2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155831144
3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126913121
1-[[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]cyclopentan-1-ol
CID 126913279
6-[1-(furan-3-ylmethyl)piperidin-4-yl]-1-methyl-4-phenylimidazo[4,5-c]pyridine
CID 97415259
1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7531200
(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155864196

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (CID 155845581) is 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2ccc3nnc(C4CCN(Cc5ccoc5)CC4)n3n2)cc1.
What is the InChIKey of 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The InChIKey is MDWVYFZIVGARAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.C2HF3O2/c1-2-4-17(5-3-1)19-6-7-20-22-23-21(26(20)24-19)18-8-11-25(12-9-18)14-16-10-13-27-15-16;3-2(4,5)1(6)7/h1-7,10,13,15,18H,8-9,11-12,14H2;(H,6,7).
What are the key properties of 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid has a molecular weight of 473.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).