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

C23H22F3N5O3 — CID 155836609

IUPAC3-[1-(furan-2-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(Cc5ccco5)CC4)n3n2)cc1
InChIInChI=1S/C21H21N5O.C2HF3O2/c1-2-5-16(6-3-1)19-8-9-20-22-23-21(26(20)24-19)17-10-12-25(13-11-17)15-18-7-4-14-27-18;3-2(4,5)1(6)7/h1-9,14,17H,10-13,15H2;(H,6,7)
InChIKeyCCXMMGJPTWGCSC-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.40
Rot. Bonds4

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

3-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (PubChem CID 155836609) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-[1-(furan-2-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-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
PubChem CID155836609
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name3-[1-(furan-2-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(Cc5ccco5)CC4)n3n2)cc1
InChIInChI=1S/C21H21N5O.C2HF3O2/c1-2-5-16(6-3-1)19-8-9-20-22-23-21(26(20)24-19)17-10-12-25(13-11-17)15-18-7-4-14-27-18;3-2(4,5)1(6)7/h1-9,14,17H,10-13,15H2;(H,6,7)
InChIKeyCCXMMGJPTWGCSC-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
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
2-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829351
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
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272
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
7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155838244
8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155830504
5-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 126910270
5-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 126910725
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572461

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-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-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (CID 155836609) is 3-[1-(furan-2-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-2-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-2-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(Cc5ccco5)CC4)n3n2)cc1.
What is the InChIKey of 3-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The InChIKey is CCXMMGJPTWGCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.C2HF3O2/c1-2-5-16(6-3-1)19-8-9-20-22-23-21(26(20)24-19)17-10-12-25(13-11-17)15-18-7-4-14-27-18;3-2(4,5)1(6)7/h1-9,14,17H,10-13,15H2;(H,6,7).
What are the key properties of 3-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
3-[1-(furan-2-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-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).