6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H21F3N6 — CID 133367858

IUPAC6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(N2CCC(c3c[nH]c4ccccc34)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C21H21F3N6/c1-12-13(2)19(28-30-18(12)26-27-20(30)21(22,23)24)29-9-7-14(8-10-29)16-11-25-17-6-4-3-5-15(16)17/h3-6,11,14,25H,7-10H2,1-2H3
InChIKeyCUCPPADELLWELG-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.63
Rot. Bonds2

About 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133367858) has the molecular formula C21H21F3N6 and a molecular weight of 414.44 g/mol. Its IUPAC name is 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133367858
Molecular FormulaC21H21F3N6
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(N2CCC(c3c[nH]c4ccccc34)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C21H21F3N6/c1-12-13(2)19(28-30-18(12)26-27-20(30)21(22,23)24)29-9-7-14(8-10-29)16-11-25-17-6-4-3-5-15(16)17/h3-6,11,14,25H,7-10H2,1-2H3
InChIKeyCUCPPADELLWELG-UHFFFAOYSA-N
XLogP4.63
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-methylphenyl)piperidin-4-yl]-1H-indole
CID 91802123
7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 154863600
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
7,8-dimethyl-6-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133367639
2-[4-(1H-indol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 134036774
6-[4-(1H-indol-3-yl)piperidin-1-yl]tetrazolo[1,5-b]pyridazine
CID 134036776
5-fluoro-4-[4-(1H-indol-3-yl)piperidin-1-yl]quinazoline
CID 55853938
3-(1-propan-2-ylsulfanylpiperidin-4-yl)-1H-indole
CID 144855106
2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 155948642
3-(1-methylpyrrolidin-3-yl)-1H-indole
CID 19337
2-[4-(1H-indol-3-yl)piperidin-1-yl]ethanethiol
CID 116997210
6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate
CID 161321953

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133367858) is 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1c(N2CCC(c3c[nH]c4ccccc34)CC2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CUCPPADELLWELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6/c1-12-13(2)19(28-30-18(12)26-27-20(30)21(22,23)24)29-9-7-14(8-10-29)16-11-25-17-6-4-3-5-15(16)17/h3-6,11,14,25H,7-10H2,1-2H3.
What are the key properties of 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 414.44 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-indol-3-yl)piperidin-1-yl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133367858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).