(2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine

C28H36F2N2O2S — CID 142760854

IUPAC(2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CC(C)c2ccc(Sc3cccc(CF)c3)cc2F)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H36F2N2O2S/c1-7-33-26-25(18(3)4)31-27(34-8-2)28(6,32-26)16-19(5)23-13-12-22(15-24(23)30)35-21-11-9-10-20(14-21)17-29/h9-15,18-19,25H,7-8,16-17H2,1-6H3/t19?,25-,28+/m0/s1
InChIKeyLOOUQXMMUQIRHU-YPVBXREXSA-N
MW502.67 g/mol
LogP7.61
Rot. Bonds9

About (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine

(2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine (PubChem CID 142760854) has the molecular formula C28H36F2N2O2S and a molecular weight of 502.67 g/mol. Its IUPAC name is (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine.

Molecular Properties

Compound Name(2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
PubChem CID142760854
Molecular FormulaC28H36F2N2O2S
Molecular Weight502.67 g/mol
Exact Mass502.25
IUPAC Name(2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CC(C)c2ccc(Sc3cccc(CF)c3)cc2F)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H36F2N2O2S/c1-7-33-26-25(18(3)4)31-27(34-8-2)28(6,32-26)16-19(5)23-13-12-22(15-24(23)30)35-21-11-9-10-20(14-21)17-29/h9-15,18-19,25H,7-8,16-17H2,1-6H3/t19?,25-,28+/m0/s1
InChIKeyLOOUQXMMUQIRHU-YPVBXREXSA-N
XLogP7.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 25030080
(2R,5S)-2-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]ethyl-3,6-diethoxy-5-isopropyl-2-methyl-2,5-dihydropyrazine
CID 58022565
(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 58022575
(2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
CID 58022614
(2S,5R)-5-[3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
CID 58022617
(2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine
CID 59145434
(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68176900
(2S,5R)-5-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68585688
(2S)-5-[(2R)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68585689
(2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68585690
(2S,5S)-5-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine
CID 68586448
(2S)-5-[(2S)-2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine
CID 68586451

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The IUPAC name of (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine (CID 142760854) is (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine.
What is the SMILES notation for (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The canonical SMILES for (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine is CCOC1=N[C@](C)(CC(C)c2ccc(Sc3cccc(CF)c3)cc2F)C(OCC)=N[C@H]1C(C)C.
What is the InChIKey of (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The InChIKey is LOOUQXMMUQIRHU-YPVBXREXSA-N. The full InChI is InChI=1S/C28H36F2N2O2S/c1-7-33-26-25(18(3)4)31-27(34-8-2)28(6,32-26)16-19(5)23-13-12-22(15-24(23)30)35-21-11-9-10-20(14-21)17-29/h9-15,18-19,25H,7-8,16-17H2,1-6H3/t19?,25-,28+/m0/s1.
What are the key properties of (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
(2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine has a molecular weight of 502.67 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine is sourced from PubChem (CID 142760854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).