[3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane

C21H23F4N7O3S — CID 118722583

IUPAC[3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1ccc(COc2cnc(N3CCN(c4nc(C(F)(F)F)no4)C[C@H]3C)nc2)c(F)c1
InChIInChI=1S/C21H23F4N7O3S/c1-13-10-31(20-29-18(30-35-20)21(23,24)25)5-6-32(13)19-27-8-16(9-28-19)34-11-15-4-3-14(7-17(15)22)12-36(2,26)33/h3-4,7-9,13,26H,5-6,10-12H2,1-2H3/t13-,36?/m1/s1
InChIKeyZNZDMMQGUVVHRV-OYDRJWEHSA-N
MW529.52 g/mol
LogP3.49
Rot. Bonds7

About [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane

[3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane (PubChem CID 118722583) has the molecular formula C21H23F4N7O3S and a molecular weight of 529.52 g/mol. Its IUPAC name is [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane
PubChem CID118722583
Molecular FormulaC21H23F4N7O3S
Molecular Weight529.52 g/mol
Exact Mass529.15
IUPAC Name[3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)Cc1ccc(COc2cnc(N3CCN(c4nc(C(F)(F)F)no4)C[C@H]3C)nc2)c(F)c1
InChIInChI=1S/C21H23F4N7O3S/c1-13-10-31(20-29-18(30-35-20)21(23,24)25)5-6-32(13)19-27-8-16(9-28-19)34-11-15-4-3-14(7-17(15)22)12-36(2,26)33/h3-4,7-9,13,26H,5-6,10-12H2,1-2H3/t13-,36?/m1/s1
InChIKeyZNZDMMQGUVVHRV-OYDRJWEHSA-N
XLogP3.49
TPSA121.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane (CID 118722583) is [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)Cc1ccc(COc2cnc(N3CCN(c4nc(C(F)(F)F)no4)C[C@H]3C)nc2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane?
The InChIKey is ZNZDMMQGUVVHRV-OYDRJWEHSA-N. The full InChI is InChI=1S/C21H23F4N7O3S/c1-13-10-31(20-29-18(30-35-20)21(23,24)25)5-6-32(13)19-27-8-16(9-28-19)34-11-15-4-3-14(7-17(15)22)12-36(2,26)33/h3-4,7-9,13,26H,5-6,10-12H2,1-2H3/t13-,36?/m1/s1.
What are the key properties of [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane?
[3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane has a molecular weight of 529.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[2-[(2R)-2-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]methyl-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 118722583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).