3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one

C19H21N7O — CID 126913243

IUPAC3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1NCCC1N1CCC(c2nnc3ccc(-c4cccnc4)nn23)CC1
InChIInChI=1S/C19H21N7O/c27-19-16(5-9-21-19)25-10-6-13(7-11-25)18-23-22-17-4-3-15(24-26(17)18)14-2-1-8-20-12-14/h1-4,8,12-13,16H,5-7,9-11H2,(H,21,27)
InChIKeyPKQXJWBXCQIBBR-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.25
Rot. Bonds3

About 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one

3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 126913243) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID126913243
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1NCCC1N1CCC(c2nnc3ccc(-c4cccnc4)nn23)CC1
InChIInChI=1S/C19H21N7O/c27-19-16(5-9-21-19)25-10-6-13(7-11-25)18-23-22-17-4-3-15(24-26(17)18)14-2-1-8-20-12-14/h1-4,8,12-13,16H,5-7,9-11H2,(H,21,27)
InChIKeyPKQXJWBXCQIBBR-UHFFFAOYSA-N
XLogP1.25
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one (CID 126913243) is 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one is O=C1NCCC1N1CCC(c2nnc3ccc(-c4cccnc4)nn23)CC1.
What is the InChIKey of 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is PKQXJWBXCQIBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c27-19-16(5-9-21-19)25-10-6-13(7-11-25)18-23-22-17-4-3-15(24-26(17)18)14-2-1-8-20-12-14/h1-4,8,12-13,16H,5-7,9-11H2,(H,21,27).
What are the key properties of 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one?
3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 363.43 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 126913243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).