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)

C24H24F6N8O4 — CID 155832901

IUPAC6-(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)
SMILESCn1cc(-c2ccc3nnc(C4CCN(Cc5cccnc5)CC4)n3n2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N8.2C2HF3O2/c1-26-14-17(12-22-26)18-4-5-19-23-24-20(28(19)25-18)16-6-9-27(10-7-16)13-15-3-2-8-21-11-15;2*3-2(4,5)1(6)7/h2-5,8,11-12,14,16H,6-7,9-10,13H2,1H3;2*(H,6,7)
InChIKeyVMIJRDAGHOKNKF-UHFFFAOYSA-N
MW602.50 g/mol
LogP3.57
Rot. Bonds4

About 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)

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) (PubChem CID 155832901) has the molecular formula C24H24F6N8O4 and a molecular weight of 602.50 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name6-(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)
PubChem CID155832901
Molecular FormulaC24H24F6N8O4
Molecular Weight602.50 g/mol
Exact Mass602.18
IUPAC Name6-(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)
SMILESCn1cc(-c2ccc3nnc(C4CCN(Cc5cccnc5)CC4)n3n2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N8.2C2HF3O2/c1-26-14-17(12-22-26)18-4-5-19-23-24-20(28(19)25-18)16-6-9-27(10-7-16)13-15-3-2-8-21-11-15;2*3-2(4,5)1(6)7/h2-5,8,11-12,14,16H,6-7,9-10,13H2,1H3;2*(H,6,7)
InChIKeyVMIJRDAGHOKNKF-UHFFFAOYSA-N
XLogP3.57
TPSA151.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
CID 155845581
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-(furan-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
CID 155836609
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
3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126913121
N-[(4-methylphenyl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155866384
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
3-(1-methylpyrazol-4-yl)-8-[4-(pyridin-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155844118
7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)
CID 155841425
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-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one
CID 126913243

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cn1cc(-c2ccc3nnc(C4CCN(Cc5cccnc5)CC4)n3n2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is VMIJRDAGHOKNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8.2C2HF3O2/c1-26-14-17(12-22-26)18-4-5-19-23-24-20(28(19)25-18)16-6-9-27(10-7-16)13-15-3-2-8-21-11-15;2*3-2(4,5)1(6)7/h2-5,8,11-12,14,16H,6-7,9-10,13H2,1H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 602.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155832901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).