2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone

C20H30N6O — CID 133489859

IUPAC2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)c1nnc2ccc(N3CCC(CC(=O)N4CCCC4)CC3)nn12
InChIInChI=1S/C20H30N6O/c1-20(2,3)19-22-21-16-6-7-17(23-26(16)19)24-12-8-15(9-13-24)14-18(27)25-10-4-5-11-25/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyXIQKJDXZQVSRLS-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.65
Rot. Bonds3

About 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 133489859) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID133489859
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)c1nnc2ccc(N3CCC(CC(=O)N4CCCC4)CC3)nn12
InChIInChI=1S/C20H30N6O/c1-20(2,3)19-22-21-16-6-7-17(23-26(16)19)24-12-8-15(9-13-24)14-18(27)25-10-4-5-11-25/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyXIQKJDXZQVSRLS-UHFFFAOYSA-N
XLogP2.65
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 133489859) is 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone is CC(C)(C)c1nnc2ccc(N3CCC(CC(=O)N4CCCC4)CC3)nn12.
What is the InChIKey of 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XIQKJDXZQVSRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-20(2,3)19-22-21-16-6-7-17(23-26(16)19)24-12-8-15(9-13-24)14-18(27)25-10-4-5-11-25/h6-7,15H,4-5,8-14H2,1-3H3.
What are the key properties of 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 370.50 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 133489859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).