2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one

C19H24F3N7O2 — CID 165395301

IUPAC2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)N3CCNCC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H24F3N7O2/c1-11-4-7-29(11)17-24-12(10-13(25-17)19(20,21)22)14-26-15(31-27-14)18(2,3)16(30)28-8-5-23-6-9-28/h10-11,23H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyWFFJYSXETDDBTG-NSHDSACASA-N
MW439.44 g/mol
LogP1.85
Rot. Bonds4

About 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one

2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 165395301) has the molecular formula C19H24F3N7O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
PubChem CID165395301
Molecular FormulaC19H24F3N7O2
Molecular Weight439.44 g/mol
Exact Mass439.19
IUPAC Name2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)N3CCNCC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H24F3N7O2/c1-11-4-7-29(11)17-24-12(10-13(25-17)19(20,21)22)14-26-15(31-27-14)18(2,3)16(30)28-8-5-23-6-9-28/h10-11,23H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyWFFJYSXETDDBTG-NSHDSACASA-N
XLogP1.85
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one (CID 165395301) is 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one is C[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)N3CCNCC3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is WFFJYSXETDDBTG-NSHDSACASA-N. The full InChI is InChI=1S/C19H24F3N7O2/c1-11-4-7-29(11)17-24-12(10-13(25-17)19(20,21)22)14-26-15(31-27-14)18(2,3)16(30)28-8-5-23-6-9-28/h10-11,23H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one?
2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 439.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 165395301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).