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

C17H19ClF3N7O2 — CID 165395306

IUPAC2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(-c2noc(CC(=O)N3CCNCC3)n2)c(Cl)c(C(F)(F)F)n1
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
InChIKeyKDSGVDPUKLDDBL-VIFPVBQESA-N
MW445.83 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]-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]-1-piperazin-1-ylethanone (PubChem CID 165395306) has the molecular formula C17H19ClF3N7O2 and a molecular weight of 445.83 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]-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]-1-piperazin-1-ylethanone
PubChem CID165395306
Molecular FormulaC17H19ClF3N7O2
Molecular Weight445.83 g/mol
Exact Mass445.12
IUPAC Name2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(-c2noc(CC(=O)N3CCNCC3)n2)c(Cl)c(C(F)(F)F)n1
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
InChIKeyKDSGVDPUKLDDBL-VIFPVBQESA-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 ≤ 500445.83
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 165395286
2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395300
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
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 165395302
2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395304
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 165395311
3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395314
3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 165395315
5-(azetidin-3-yl)-3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole
CID 165395316
[1-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone
CID 165395320
3-[5-chloro-2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 165395322
tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 165395323

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]-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]-1-piperazin-1-ylethanone (CID 165395306) is 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-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]-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]-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(-c2noc(CC(=O)N3CCNCC3)n2)c(Cl)c(C(F)(F)F)n1.
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]-1-piperazin-1-ylethanone?
The InChIKey is KDSGVDPUKLDDBL-VIFPVBQESA-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.
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]-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]-1-piperazin-1-ylethanone has a molecular weight of 445.83 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]-1-piperazin-1-ylethanone is sourced from PubChem (CID 165395306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).