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

C17H21F3N6O2 — CID 126911706

IUPAC3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1ccc2nnc(C3CCN(C4CCN(CC(F)(F)F)C4=O)CC3)n2n1
InChIInChI=1S/C17H21F3N6O2/c1-28-14-3-2-13-21-22-15(26(13)23-14)11-4-7-24(8-5-11)12-6-9-25(16(12)27)10-17(18,19)20/h2-3,11-12H,4-10H2,1H3
InChIKeyYFKYEUDSXZAJIP-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.48
Rot. Bonds4

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

3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 126911706) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID126911706
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1ccc2nnc(C3CCN(C4CCN(CC(F)(F)F)C4=O)CC3)n2n1
InChIInChI=1S/C17H21F3N6O2/c1-28-14-3-2-13-21-22-15(26(13)23-14)11-4-7-24(8-5-11)12-6-9-25(16(12)27)10-17(18,19)20/h2-3,11-12H,4-10H2,1H3
InChIKeyYFKYEUDSXZAJIP-UHFFFAOYSA-N
XLogP1.48
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 126911706) is 3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is COc1ccc2nnc(C3CCN(C4CCN(CC(F)(F)F)C4=O)CC3)n2n1.
What is the InChIKey of 3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is YFKYEUDSXZAJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-28-14-3-2-13-21-22-15(26(13)23-14)11-4-7-24(8-5-11)12-6-9-25(16(12)27)10-17(18,19)20/h2-3,11-12H,4-10H2,1H3.
What are the key properties of 3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 398.39 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 126911706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).