6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one

C18H25F3N4O2 — CID 126927943

IUPAC6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(C3CCN(CC(F)(F)F)C3=O)C2)n1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)14-4-5-15(26)25(22-14)10-12-8-24(9-12)13-6-7-23(16(13)27)11-18(19,20)21/h4-5,12-13H,6-11H2,1-3H3
InChIKeyWUNFNVLUEFWISP-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.64
Rot. Bonds4

About 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126927943) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126927943
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(C3CCN(CC(F)(F)F)C3=O)C2)n1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)14-4-5-15(26)25(22-14)10-12-8-24(9-12)13-6-7-23(16(13)27)11-18(19,20)21/h4-5,12-13H,6-11H2,1-3H3
InChIKeyWUNFNVLUEFWISP-UHFFFAOYSA-N
XLogP1.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one (CID 126927943) is 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CN(C3CCN(CC(F)(F)F)C3=O)C2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is WUNFNVLUEFWISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-17(2,3)14-4-5-15(26)25(22-14)10-12-8-24(9-12)13-6-7-23(16(13)27)11-18(19,20)21/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 386.42 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126927943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).