5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole

C14H14ClF3N6O — CID 165395316

IUPAC5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CNC3)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C14H14ClF3N6O/c1-6-2-3-24(6)13-20-9(8(15)10(21-13)14(16,17)18)11-22-12(25-23-11)7-4-19-5-7/h6-7,19H,2-5H2,1H3/t6-/m0/s1
InChIKeyFIRSXWXERQLEER-LURJTMIESA-N
MW374.75 g/mol
LogP2.48
Rot. Bonds3

About 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole

5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole (PubChem CID 165395316) has the molecular formula C14H14ClF3N6O and a molecular weight of 374.75 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole
PubChem CID165395316
Molecular FormulaC14H14ClF3N6O
Molecular Weight374.75 g/mol
Exact Mass374.09
IUPAC Name5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CNC3)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C14H14ClF3N6O/c1-6-2-3-24(6)13-20-9(8(15)10(21-13)14(16,17)18)11-22-12(25-23-11)7-4-19-5-7/h6-7,19H,2-5H2,1H3/t6-/m0/s1
InChIKeyFIRSXWXERQLEER-LURJTMIESA-N
XLogP2.48
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole (CID 165395316) is 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole is C[C@H]1CCN1c1nc(-c2noc(C3CNC3)n2)c(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is FIRSXWXERQLEER-LURJTMIESA-N. The full InChI is InChI=1S/C14H14ClF3N6O/c1-6-2-3-24(6)13-20-9(8(15)10(21-13)14(16,17)18)11-22-12(25-23-11)7-4-19-5-7/h6-7,19H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole?
5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 374.75 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 165395316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).