3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid

C60H63BBrF9N10O17P2S2 — CID 157296565

IUPAC3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(N)cc1)OCC.COC(=O)c1nc(Br)cnc1N.Nc1ncc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N3O6PS.C12H8F3N3O2.C11H18NO5PS.C7H6BF3O2.C6H6BrN3O2/c1-3-35-37(32,36-4-2)15-38(33,34)19-11-5-16(6-12-19)13-21(31)22-23(28)29-14-20(30-22)17-7-9-18(10-8-17)24(25,26)27;13-12(14,15)7-3-1-6(2-4-7)8-5-17-10(16)9(18-8)11(19)20;1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-12-6(11)4-5(8)9-2-3(7)10-4/h5-12,14H,3-4,13,15H2,1-2H3,(H2,28,29);1-5H,(H2,16,17)(H,19,20);5-8H,3-4,9,12H2,1-2H3;1-4,12-13H;2H,1H3,(H2,8,9)
InChIKeyBBKKPPVNQBXBEE-UHFFFAOYSA-N
MW1584.00 g/mol
LogP10.87
Rot. Bonds22

About 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid

3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 157296565) has the molecular formula C60H63BBrF9N10O17P2S2 and a molecular weight of 1584.00 g/mol. Its IUPAC name is 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
PubChem CID157296565
Molecular FormulaC60H63BBrF9N10O17P2S2
Molecular Weight1584.00 g/mol
Exact Mass1582.24
IUPAC Name3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(N)cc1)OCC.COC(=O)c1nc(Br)cnc1N.Nc1ncc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N3O6PS.C12H8F3N3O2.C11H18NO5PS.C7H6BF3O2.C6H6BrN3O2/c1-3-35-37(32,36-4-2)15-38(33,34)19-11-5-16(6-12-19)13-21(31)22-23(28)29-14-20(30-22)17-7-9-18(10-8-17)24(25,26)27;13-12(14,15)7-3-1-6(2-4-7)8-5-17-10(16)9(18-8)11(19)20;1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-12-6(11)4-5(8)9-2-3(7)10-4/h5-12,14H,3-4,13,15H2,1-2H3,(H2,28,29);1-5H,(H2,16,17)(H,19,20);5-8H,3-4,9,12H2,1-2H3;1-4,12-13H;2H,1H3,(H2,8,9)
InChIKeyBBKKPPVNQBXBEE-UHFFFAOYSA-N
XLogP10.87
TPSA441.89 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001584.00
LogP ≤ 510.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-Amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline
CID 160262717
Magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
CID 157209669
4-(Dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid
CID 157224942
3-Amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
CID 157283938
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-(diethoxyphosphorylmethylsulfonyl)aniline
CID 157614843
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[di(propan-2-yloxy)phosphorylmethylsulfonyl]phenyl]ethanone;4-[di(propan-2-yloxy)phosphorylmethylsulfonyl]aniline
CID 157927572
3-Amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(diethoxyphosphorylmethylsulfonyl)aniline;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 157941441
4-(Dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid
CID 158032814
3-Amino-6-bromopyrazine-2-carboxylic acid;1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline
CID 158346103
3-Amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid
CID 158478209
3-Amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
CID 158506547
Magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;carbanide;1-[ethoxy(ethyl)phosphoryl]oxyethane;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[ethoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;methane;4-nitrobenzenethiol;bromide
CID 158627018

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid (CID 157296565) is 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid is CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(N)cc1)OCC.COC(=O)c1nc(Br)cnc1N.Nc1ncc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is BBKKPPVNQBXBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N3O6PS.C12H8F3N3O2.C11H18NO5PS.C7H6BF3O2.C6H6BrN3O2/c1-3-35-37(32,36-4-2)15-38(33,34)19-11-5-16(6-12-19)13-21(31)22-23(28)29-14-20(30-22)17-7-9-18(10-8-17)24(25,26)27;13-12(14,15)7-3-1-6(2-4-7)8-5-17-10(16)9(18-8)11(19)20;1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-12-6(11)4-5(8)9-2-3(7)10-4/h5-12,14H,3-4,13,15H2,1-2H3,(H2,28,29);1-5H,(H2,16,17)(H,19,20);5-8H,3-4,9,12H2,1-2H3;1-4,12-13H;2H,1H3,(H2,8,9).
What are the key properties of 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1584.00 g/mol, XLogP of 10.87, 22 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 157296565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).