3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole

C24H24F2N6O2S — CID 90937430

IUPAC3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc(N2CCSCC2)nc1
InChIInChI=1S/C24H24F2N6O2S/c1-16-13-20(23-28-22(30-34-23)18-4-6-19(7-5-18)33-24(2,25)26)29-32(16)15-17-3-8-21(27-14-17)31-9-11-35-12-10-31/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeySWUMETQJPXIEAC-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.90
Rot. Bonds7

About 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole

3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (PubChem CID 90937430) has the molecular formula C24H24F2N6O2S and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
PubChem CID90937430
Molecular FormulaC24H24F2N6O2S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc(N2CCSCC2)nc1
InChIInChI=1S/C24H24F2N6O2S/c1-16-13-20(23-28-22(30-34-23)18-4-6-19(7-5-18)33-24(2,25)26)29-32(16)15-17-3-8-21(27-14-17)31-9-11-35-12-10-31/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeySWUMETQJPXIEAC-UHFFFAOYSA-N
XLogP4.90
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole
CID 67378374
5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 90763135
[4-[5-[1-[[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-trimethylsilane
CID 67377842
5-[5-methyl-1-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 87377335
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 58561579
N-[2-(5-methylpyrazol-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
CID 58538546
3-(4-tert-butylphenyl)-5-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 143992713
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 118039389
5-[5-methyl-1-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 58538583
2-[2-hydroxyethyl-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]ethanol
CID 58538602
3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 118039382
5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole;fluoromethane;molecular fluorine
CID 143992792

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole (CID 90937430) is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc(N2CCSCC2)nc1.
What is the InChIKey of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is SWUMETQJPXIEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2S/c1-16-13-20(23-28-22(30-34-23)18-4-6-19(7-5-18)33-24(2,25)26)29-32(16)15-17-3-8-21(27-14-17)31-9-11-35-12-10-31/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole?
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 498.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90937430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).