6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H26F3N7 — CID 141242966

IUPAC6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)[C@@H](C)CN1CC1CCCNC1
InChIInChI=1S/C18H26F3N7/c1-12-10-27(13(2)9-26(12)11-14-4-3-7-22-8-14)16-6-5-15-23-24-17(18(19,20)21)28(15)25-16/h5-6,12-14,22H,3-4,7-11H2,1-2H3/t12-,13+,14?/m1/s1
InChIKeyGHHLVLVVPBGEAG-AMIUJLCOSA-N
MW397.45 g/mol
LogP2.04
Rot. Bonds3

About 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 141242966) has the molecular formula C18H26F3N7 and a molecular weight of 397.45 g/mol. Its IUPAC name is 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID141242966
Molecular FormulaC18H26F3N7
Molecular Weight397.45 g/mol
Exact Mass397.22
IUPAC Name6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)[C@@H](C)CN1CC1CCCNC1
InChIInChI=1S/C18H26F3N7/c1-12-10-27(13(2)9-26(12)11-14-4-3-7-22-8-14)16-6-5-15-23-24-17(18(19,20)21)28(15)25-16/h5-6,12-14,22H,3-4,7-11H2,1-2H3/t12-,13+,14?/m1/s1
InChIKeyGHHLVLVVPBGEAG-AMIUJLCOSA-N
XLogP2.04
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-ethylazetidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149788
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340307
6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149712
1-ethyl-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazine
CID 120848946
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methanamine
CID 106950587
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]methanol
CID 67340864
6-(4-ethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149727
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-2-yl]methanamine
CID 106950588
4-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-amine
CID 106950668
6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 172892401
6-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340876
6-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133272292

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 141242966) is 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is C[C@@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)[C@@H](C)CN1CC1CCCNC1.
What is the InChIKey of 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GHHLVLVVPBGEAG-AMIUJLCOSA-N. The full InChI is InChI=1S/C18H26F3N7/c1-12-10-27(13(2)9-26(12)11-14-4-3-7-22-8-14)16-6-5-15-23-24-17(18(19,20)21)28(15)25-16/h5-6,12-14,22H,3-4,7-11H2,1-2H3/t12-,13+,14?/m1/s1.
What are the key properties of 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 397.45 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5R)-2,5-dimethyl-4-(piperidin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 141242966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).