3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C18H26F3N5O — CID 126918332

IUPAC3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(C1CN(c2ccc(C(C)(C)C)nn2)C1)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C18H26F3N5O/c1-17(2,3)14-5-6-15(23-22-14)26-9-12(10-26)24(4)13-7-8-25(16(13)27)11-18(19,20)21/h5-6,12-13H,7-11H2,1-4H3
InChIKeyKXBZQRMBGBHPIZ-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.06
Rot. Bonds4

About 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 126918332) has the molecular formula C18H26F3N5O and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID126918332
Molecular FormulaC18H26F3N5O
Molecular Weight385.43 g/mol
Exact Mass385.21
IUPAC Name3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(C1CN(c2ccc(C(C)(C)C)nn2)C1)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C18H26F3N5O/c1-17(2,3)14-5-6-15(23-22-14)26-9-12(10-26)24(4)13-7-8-25(16(13)27)11-18(19,20)21/h5-6,12-13H,7-11H2,1-4H3
InChIKeyKXBZQRMBGBHPIZ-UHFFFAOYSA-N
XLogP2.06
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 126918332) is 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(C1CN(c2ccc(C(C)(C)C)nn2)C1)C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is KXBZQRMBGBHPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O/c1-17(2,3)14-5-6-15(23-22-14)26-9-12(10-26)24(4)13-7-8-25(16(13)27)11-18(19,20)21/h5-6,12-13H,7-11H2,1-4H3.
What are the key properties of 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 385.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 126918332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).