6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid

C21H24F3N9O2 — CID 155823482

IUPAC6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC(c3nnc4ccc(-c5cnn(C)c5)nn34)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N9.C2HF3O2/c1-25-11-14(9-20-25)12-27-7-5-15(6-8-27)19-23-22-18-4-3-17(24-28(18)19)16-10-21-26(2)13-16;3-2(4,5)1(6)7/h3-4,9-11,13,15H,5-8,12H2,1-2H3;(H,6,7)
InChIKeyNUVZQAJNGAICFT-UHFFFAOYSA-N
MW491.48 g/mol
LogP2.27
Rot. Bonds4

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

6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (PubChem CID 155823482) has the molecular formula C21H24F3N9O2 and a molecular weight of 491.48 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
PubChem CID155823482
Molecular FormulaC21H24F3N9O2
Molecular Weight491.48 g/mol
Exact Mass491.20
IUPAC Name6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC(c3nnc4ccc(-c5cnn(C)c5)nn34)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N9.C2HF3O2/c1-25-11-14(9-20-25)12-27-7-5-15(6-8-27)19-23-22-18-4-3-17(24-28(18)19)16-10-21-26(2)13-16;3-2(4,5)1(6)7/h3-4,9-11,13,15H,5-8,12H2,1-2H3;(H,6,7)
InChIKeyNUVZQAJNGAICFT-UHFFFAOYSA-N
XLogP2.27
TPSA119.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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US9670208, Example 115
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(3S)-1-[7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]pyrrolidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (CID 155823482) is 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC(c3nnc4ccc(-c5cnn(C)c5)nn34)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The InChIKey is NUVZQAJNGAICFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9.C2HF3O2/c1-25-11-14(9-20-25)12-27-7-5-15(6-8-27)19-23-22-18-4-3-17(24-28(18)19)16-10-21-26(2)13-16;3-2(4,5)1(6)7/h3-4,9-11,13,15H,5-8,12H2,1-2H3;(H,6,7).
What are the key properties of 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid has a molecular weight of 491.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).