1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone

C24H28N6O — CID 126910474

IUPAC1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCC(C)(C)c1ccc2nnc(C3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)n2n1
InChIInChI=1S/C24H28N6O/c1-24(2,3)20-8-9-21-26-27-23(30(21)28-20)16-10-12-29(13-11-16)22(31)14-17-15-25-19-7-5-4-6-18(17)19/h4-9,15-16,25H,10-14H2,1-3H3
InChIKeyWWDWJOQPBRUFMB-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.85
Rot. Bonds3

About 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 126910474) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID126910474
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCC(C)(C)c1ccc2nnc(C3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)n2n1
InChIInChI=1S/C24H28N6O/c1-24(2,3)20-8-9-21-26-27-23(30(21)28-20)16-10-12-29(13-11-16)22(31)14-17-15-25-19-7-5-4-6-18(17)19/h4-9,15-16,25H,10-14H2,1-3H3
InChIKeyWWDWJOQPBRUFMB-UHFFFAOYSA-N
XLogP3.85
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 75479286
[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 126910484
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169
5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]piperidin-2-one
CID 126910489
1-[4-(aminomethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 28706781
2-(1H-indol-3-yl)-1-[4-(5-methyl-1H-indol-2-yl)piperidin-1-yl]ethanone
CID 113088041
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 124977730
1-[(4S)-4-aminoazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 95726890
1-(4-aminoazepan-1-yl)-2-(1H-indol-3-yl)ethanone
CID 56912314
1-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 126855901
N-ethyl-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 51078734
2-(1H-indol-3-yl)-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 113003641

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 126910474) is 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone is CC(C)(C)c1ccc2nnc(C3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)n2n1.
What is the InChIKey of 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is WWDWJOQPBRUFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-24(2,3)20-8-9-21-26-27-23(30(21)28-20)16-10-12-29(13-11-16)22(31)14-17-15-25-19-7-5-4-6-18(17)19/h4-9,15-16,25H,10-14H2,1-3H3.
What are the key properties of 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 416.53 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 126910474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).