6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid

C22H24F3N7O2S — CID 155826544

IUPAC6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC(c3nnc4ccc(-c5ccnn5C)nn34)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7S.C2HF3O2/c1-14-3-4-16(28-14)13-26-11-8-15(9-12-26)20-23-22-19-6-5-17(24-27(19)20)18-7-10-21-25(18)2;3-2(4,5)1(6)7/h3-7,10,15H,8-9,11-13H2,1-2H3;(H,6,7)
InChIKeyKGGKDSWHPYBGEA-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.91
Rot. Bonds4

About 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid

6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (PubChem CID 155826544) has the molecular formula C22H24F3N7O2S and a molecular weight of 507.54 g/mol. Its IUPAC name is 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
PubChem CID155826544
Molecular FormulaC22H24F3N7O2S
Molecular Weight507.54 g/mol
Exact Mass507.17
IUPAC Name6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC(c3nnc4ccc(-c5ccnn5C)nn34)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7S.C2HF3O2/c1-14-3-4-16(28-14)13-26-11-8-15(9-12-26)20-23-22-19-6-5-17(24-27(19)20)18-7-10-21-25(18)2;3-2(4,5)1(6)7/h3-7,10,15H,8-9,11-13H2,1-2H3;(H,6,7)
InChIKeyKGGKDSWHPYBGEA-UHFFFAOYSA-N
XLogP3.91
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-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

2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 57388578
1-Methyl-6-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine
CID 110118635
1-Methyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine
CID 110118708
1-Methyl-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]pyrazolo[3,4-b]pyrazine
CID 110234049
methyl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155538405
5-Pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 162649320
5-Pyridin-3-yl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 162657383
Tert-butyl 3-(2-methyl-3-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 16670175
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999375
6-(2-Methylpyrazol-3-yl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 118743315
2-[1-(Cyclopropylmethyl)piperidin-4-yl]-6-thiophen-3-yl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 118743704

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (CID 155826544) is 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-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-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC(c3nnc4ccc(-c5ccnn5C)nn34)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The InChIKey is KGGKDSWHPYBGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7S.C2HF3O2/c1-14-3-4-16(28-14)13-26-11-8-15(9-12-26)20-23-22-19-6-5-17(24-27(19)20)18-7-10-21-25(18)2;3-2(4,5)1(6)7/h3-7,10,15H,8-9,11-13H2,1-2H3;(H,6,7).
What are the key properties of 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid has a molecular weight of 507.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpyrazol-3-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).