2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone

C17H19ClF3N7O2 — CID 172749321

IUPAC2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone
SMILES[2H]C([2H])(C(=O)N1CCNCC1)c1nc(-c2nc(N3CC[C@@H]3C)nc(C(F)(F)F)c2Cl)no1
InChIInChI=1S/C17H19ClF3N7O2/c1-9-2-5-28(9)16-24-13(12(18)14(25-16)17(19,20)21)15-23-10(30-26-15)8-11(29)27-6-3-22-4-7-27/h9,22H,2-8H2,1H3/t9-/m0/s1/i8D2
InChIKeyKDSGVDPUKLDDBL-GZIXFAMOSA-N
MW447.85 g/mol
LogP1.77
Rot. Bonds4

About 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone

2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone (PubChem CID 172749321) has the molecular formula C17H19ClF3N7O2 and a molecular weight of 447.85 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone
PubChem CID172749321
Molecular FormulaC17H19ClF3N7O2
Molecular Weight447.85 g/mol
Exact Mass447.14
IUPAC Name2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone
SMILES[2H]C([2H])(C(=O)N1CCNCC1)c1nc(-c2nc(N3CC[C@@H]3C)nc(C(F)(F)F)c2Cl)no1
InChIInChI=1S/C17H19ClF3N7O2/c1-9-2-5-28(9)16-24-13(12(18)14(25-16)17(19,20)21)15-23-10(30-26-15)8-11(29)27-6-3-22-4-7-27/h9,22H,2-8H2,1H3/t9-/m0/s1/i8D2
InChIKeyKDSGVDPUKLDDBL-GZIXFAMOSA-N
XLogP1.77
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone?
The IUPAC name of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone (CID 172749321) is 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone is [2H]C([2H])(C(=O)N1CCNCC1)c1nc(-c2nc(N3CC[C@@H]3C)nc(C(F)(F)F)c2Cl)no1.
What is the InChIKey of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone?
The InChIKey is KDSGVDPUKLDDBL-GZIXFAMOSA-N. The full InChI is InChI=1S/C17H19ClF3N7O2/c1-9-2-5-28(9)16-24-13(12(18)14(25-16)17(19,20)21)15-23-10(30-26-15)8-11(29)27-6-3-22-4-7-27/h9,22H,2-8H2,1H3/t9-/m0/s1/i8D2.
What are the key properties of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone?
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone has a molecular weight of 447.85 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone is sourced from PubChem (CID 172749321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).