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

C26H24F6N6O4 — CID 155828035

IUPAC6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ccc3nnc(C4CCN(Cc5ccncc5)CC4)n3n2)cc1
InChIInChI=1S/C22H22N6.2C2HF3O2/c1-2-4-18(5-3-1)20-6-7-21-24-25-22(28(21)26-20)19-10-14-27(15-11-19)16-17-8-12-23-13-9-17;2*3-2(4,5)1(6)7/h1-9,12-13,19H,10-11,14-16H2;2*(H,6,7)
InChIKeyIOMOJIYLFDSLJY-UHFFFAOYSA-N
MW598.50 g/mol
LogP4.83
Rot. Bonds4

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

6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828035) has the molecular formula C26H24F6N6O4 and a molecular weight of 598.50 g/mol. Its IUPAC name is 6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828035
Molecular FormulaC26H24F6N6O4
Molecular Weight598.50 g/mol
Exact Mass598.18
IUPAC Name6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ccc3nnc(C4CCN(Cc5ccncc5)CC4)n3n2)cc1
InChIInChI=1S/C22H22N6.2C2HF3O2/c1-2-4-18(5-3-1)20-6-7-21-24-25-22(28(21)26-20)19-10-14-27(15-11-19)16-17-8-12-23-13-9-17;2*3-2(4,5)1(6)7/h1-9,12-13,19H,10-11,14-16H2;2*(H,6,7)
InChIKeyIOMOJIYLFDSLJY-UHFFFAOYSA-N
XLogP4.83
TPSA133.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-pyridin-3-yl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126913152
3-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]-6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126913208
(3aS,7aS)-5-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127022095
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid
CID 137045898
6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155826048

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2ccc3nnc(C4CCN(Cc5ccncc5)CC4)n3n2)cc1.
What is the InChIKey of 6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IOMOJIYLFDSLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6.2C2HF3O2/c1-2-4-18(5-3-1)20-6-7-21-24-25-22(28(21)26-20)19-10-14-27(15-11-19)16-17-8-12-23-13-9-17;2*3-2(4,5)1(6)7/h1-9,12-13,19H,10-11,14-16H2;2*(H,6,7).
What are the key properties of 6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)?
6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).