2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine

C36H32F4N6O — CID 158551275

IUPAC2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine
SMILESCOc1ccc(-c2nccnc2C)cc1.Cc1cc(F)cc(-c2nccnc2C)c1.Cc1nccnc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2.C12H11FN2.C12H12N2O/c1-8-11(17-6-5-16-8)9-3-2-4-10(7-9)12(13,14)15;1-8-5-10(7-11(13)6-8)12-9(2)14-3-4-15-12;1-9-12(14-8-7-13-9)10-3-5-11(15-2)6-4-10/h2-7H,1H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyHPTGPMOGFQWBQV-UHFFFAOYSA-N
MW640.69 g/mol
LogP8.83
Rot. Bonds4

About 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine

2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine (PubChem CID 158551275) has the molecular formula C36H32F4N6O and a molecular weight of 640.69 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Name2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine
PubChem CID158551275
Molecular FormulaC36H32F4N6O
Molecular Weight640.69 g/mol
Exact Mass640.26
IUPAC Name2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine
SMILESCOc1ccc(-c2nccnc2C)cc1.Cc1cc(F)cc(-c2nccnc2C)c1.Cc1nccnc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2.C12H11FN2.C12H12N2O/c1-8-11(17-6-5-16-8)9-3-2-4-10(7-9)12(13,14)15;1-8-5-10(7-11(13)6-8)12-9(2)14-3-4-15-12;1-9-12(14-8-7-13-9)10-3-5-11(15-2)6-4-10/h2-7H,1H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyHPTGPMOGFQWBQV-UHFFFAOYSA-N
XLogP8.83
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 630929
2-(4-Fluorophenyl)-4-(4-methoxyphenyl)-1,5-naphthyridine
CID 145949357
5,6-Bis(4-methoxyphenyl)pyrazine-2-carbonitrile
CID 23276310
US9802918, Example 83
CID 124089802
3,8-Bis[[2-(4-methoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 44426626
1-(4-Methoxyphenyl)-3-phenylbenzo[f][1,7]naphthyridine
CID 132849958
4-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,5-naphthyridine
CID 139095341
12-(4-Fluorophenyl)-6-(4-methoxyphenyl)indolizino[3,2-c]quinoline
CID 126483445
2-Fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile
CID 142408444
7-Fluoro-2-methoxy-8-[2-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridine
CID 170737307
7-fluoro-2-methoxy-8-[2-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]ethyl]-1,5-naphthyridine
CID 177644055

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine (CID 158551275) is 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine is COc1ccc(-c2nccnc2C)cc1.Cc1cc(F)cc(-c2nccnc2C)c1.Cc1nccnc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is HPTGPMOGFQWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2.C12H11FN2.C12H12N2O/c1-8-11(17-6-5-16-8)9-3-2-4-10(7-9)12(13,14)15;1-8-5-10(7-11(13)6-8)12-9(2)14-3-4-15-12;1-9-12(14-8-7-13-9)10-3-5-11(15-2)6-4-10/h2-7H,1H3;3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine?
2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 640.69 g/mol, XLogP of 8.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 158551275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).