1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one

C12H16F3N3O2 — CID 176690609

IUPAC1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one
SMILESCOC1CN(CCc2cn(N)c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-20-9-6-17(7-9)3-2-8-5-18(16)11(19)4-10(8)12(13,14)15/h4-5,9H,2-3,6-7,16H2,1H3
InChIKeyHLHUBURBFSAJDP-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.45
Rot. Bonds4

About 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one

1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 176690609) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one
PubChem CID176690609
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one
SMILESCOC1CN(CCc2cn(N)c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-20-9-6-17(7-9)3-2-8-5-18(16)11(19)4-10(8)12(13,14)15/h4-5,9H,2-3,6-7,16H2,1H3
InChIKeyHLHUBURBFSAJDP-UHFFFAOYSA-N
XLogP0.45
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[3-(Methoxymethyl)azetidin-1-yl]ethyl]-1-(methylamino)-4-(trifluoromethyl)pyridin-2-one
CID 169995592
5-[2-(3-Methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one
CID 172281496
5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 172281622
1-Ethyl-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one
CID 176690622
5-[2-(3-Methoxyazetidin-1-yl)ethyl]-1-[2-(methylamino)ethyl]-4-(trifluoromethyl)pyridin-2-one
CID 176690693
5-[3-(3-methoxyazetidin-1-yl)propyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 178111697
5-[2-(3-ethoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 178111699
4-(difluoromethyl)-5-[2-(3-methoxyazetidin-1-yl)ethyl]-1H-pyridin-2-one
CID 178111853

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one (CID 176690609) is 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one is COC1CN(CCc2cn(N)c(=O)cc2C(F)(F)F)C1.
What is the InChIKey of 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is HLHUBURBFSAJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-20-9-6-17(7-9)3-2-8-5-18(16)11(19)4-10(8)12(13,14)15/h4-5,9H,2-3,6-7,16H2,1H3.
What are the key properties of 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one?
1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 291.27 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-[2-(3-methoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 176690609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).