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

C21H22F3N7O2S — CID 155839941

IUPAC6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccc3nnc(C4CCN(Cc5cccs5)CC4)n3n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7S.C2HF3O2/c1-24-12-15(11-20-24)17-4-5-18-21-22-19(26(18)23-17)14-6-8-25(9-7-14)13-16-3-2-10-27-16;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9,13H2,1H3;(H,6,7)
InChIKeyNHYCJJUHAYLOHO-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.60
Rot. Bonds4

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

6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (PubChem CID 155839941) has the molecular formula C21H22F3N7O2S and a molecular weight of 493.52 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
PubChem CID155839941
Molecular FormulaC21H22F3N7O2S
Molecular Weight493.52 g/mol
Exact Mass493.15
IUPAC Name6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccc3nnc(C4CCN(Cc5cccs5)CC4)n3n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7S.C2HF3O2/c1-24-12-15(11-20-24)17-4-5-18-21-22-19(26(18)23-17)14-6-8-25(9-7-14)13-16-3-2-10-27-16;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9,13H2,1H3;(H,6,7)
InChIKeyNHYCJJUHAYLOHO-UHFFFAOYSA-N
XLogP3.60
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224366
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
methyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 57379016
5-methyl-2-[3-(1H-pyrrol-1-yl)-2-thienyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 3259062
5,6,7-trimethyl-2-[3-(1H-pyrrol-1-yl)-2-thienyl]pyrazolo[1,5-a]pyrimidine
CID 3782424
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155541388
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155545493
methyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155556617
propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155563406
propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155569547
8-Propyl-7-[(2-thiophen-2-ylimidazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11771684
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 163676279

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (CID 155839941) is 6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccc3nnc(C4CCN(Cc5cccs5)CC4)n3n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The InChIKey is NHYCJJUHAYLOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7S.C2HF3O2/c1-24-12-15(11-20-24)17-4-5-18-21-22-19(26(18)23-17)14-6-8-25(9-7-14)13-16-3-2-10-27-16;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9,13H2,1H3;(H,6,7).
What are the key properties of 6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid has a molecular weight of 493.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).