1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid)

C25H24F6N6O4 — CID 155853149

IUPAC1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CNc1nn(Cc2ccccc2)c2nnc(-c3cccnc3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6.2C2HF3O2/c1-15(2)12-23-20-18-11-19(17-9-6-10-22-13-17)24-25-21(18)27(26-20)14-16-7-4-3-5-8-16;2*3-2(4,5)1(6)7/h3-11,13,15H,12,14H2,1-2H3,(H,23,26);2*(H,6,7)
InChIKeyVAJFOAYHOABQNF-UHFFFAOYSA-N
MW586.49 g/mol
LogP5.27
Rot. Bonds6

About 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid)

1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853149) has the molecular formula C25H24F6N6O4 and a molecular weight of 586.49 g/mol. Its IUPAC name is 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853149
Molecular FormulaC25H24F6N6O4
Molecular Weight586.49 g/mol
Exact Mass586.18
IUPAC Name1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CNc1nn(Cc2ccccc2)c2nnc(-c3cccnc3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6.2C2HF3O2/c1-15(2)12-23-20-18-11-19(17-9-6-10-22-13-17)24-25-21(18)27(26-20)14-16-7-4-3-5-8-16;2*3-2(4,5)1(6)7/h3-11,13,15H,12,14H2,1-2H3,(H,23,26);2*(H,6,7)
InChIKeyVAJFOAYHOABQNF-UHFFFAOYSA-N
XLogP5.27
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155853149) is 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)CNc1nn(Cc2ccccc2)c2nnc(-c3cccnc3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VAJFOAYHOABQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6.2C2HF3O2/c1-15(2)12-23-20-18-11-19(17-9-6-10-22-13-17)24-25-21(18)27(26-20)14-16-7-4-3-5-8-16;2*3-2(4,5)1(6)7/h3-11,13,15H,12,14H2,1-2H3,(H,23,26);2*(H,6,7).
What are the key properties of 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid)?
1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2-methylpropyl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridazin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).