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

C17H18F5N7O2 — CID 165395304

IUPAC2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(-c2noc(C(F)(F)C(=O)N3CCNCC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H18F5N7O2/c1-9-2-5-29(9)15-24-10(8-11(25-15)17(20,21)22)12-26-13(31-27-12)16(18,19)14(30)28-6-3-23-4-7-28/h8-9,23H,2-7H2,1H3/t9-/m0/s1
InChIKeyWNWJSUDINCYEEV-VIFPVBQESA-N
MW447.37 g/mol
LogP1.67
Rot. Bonds4

About 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

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 (PubChem CID 165395304) has the molecular formula C17H18F5N7O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
PubChem CID165395304
Molecular FormulaC17H18F5N7O2
Molecular Weight447.37 g/mol
Exact Mass447.14
IUPAC Name2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(-c2noc(C(F)(F)C(=O)N3CCNCC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H18F5N7O2/c1-9-2-5-29(9)15-24-10(8-11(25-15)17(20,21)22)12-26-13(31-27-12)16(18,19)14(30)28-6-3-23-4-7-28/h8-9,23H,2-7H2,1H3/t9-/m0/s1
InChIKeyWNWJSUDINCYEEV-VIFPVBQESA-N
XLogP1.67
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 165395287
tert-butyl 4-[2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 165395296
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]-1-piperazin-1-ylethanone
CID 165395306
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
[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-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395327
[1-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone
CID 165395329
2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395330
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-1-carboxamide
CID 121499674
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea
CID 121502695
(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidine-1-carboxamide
CID 126431813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(-c2noc(C(F)(F)C(=O)N3CCNCC3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is WNWJSUDINCYEEV-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18F5N7O2/c1-9-2-5-29(9)15-24-10(8-11(25-15)17(20,21)22)12-26-13(31-27-12)16(18,19)14(30)28-6-3-23-4-7-28/h8-9,23H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165395304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).