sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide

C118H102BBr4F11N19NaO14 — CID 161174709

IUPACsodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide
SMILESC.CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)c1.CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(Br)ccc32)c1.CC(=O)Nc1cc(N)cc(-c2ccc(F)cc2F)c1.CC(=O)Nc1cc(Nc2ccc(Br)cc2N)cc(-c2ccc(F)cc2F)c1.CC(=O)Nc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=CO.O=[N+]([O-])c1cc(Br)ccc1F.[Na+].[OH-]
InChIInChI=1S/C25H19F2N5O.C21H14BrF2N3O.C20H14BrF2N3O3.C20H16BrF2N3O.C14H12F2N2O.C10H17BN2O2.C6H3BrFNO2.CH2O2.CH4.Na.H2O/c1-15(33)30-20-7-17(22-5-4-19(26)10-23(22)27)8-21(11-20)32-14-28-24-9-16(3-6-25(24)32)18-12-29-31(2)13-18;1-12(28)26-16-6-13(18-4-3-15(23)9-19(18)24)7-17(10-16)27-11-25-20-8-14(22)2-5-21(20)27;1-11(27)24-15-6-12(17-4-3-14(22)9-18(17)23)7-16(10-15)25-19-5-2-13(21)8-20(19)26(28)29;1-11(27)25-15-6-12(17-4-3-14(22)9-18(17)23)7-16(10-15)26-20-5-2-13(21)8-19(20)24;1-8(19)18-12-5-9(4-11(17)7-12)13-3-2-10(15)6-14(13)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-4-1-2-5(8)6(3-4)9(10)11;2-1-3;;;/h3-14H,1-2H3,(H,30,33);2-11H,1H3,(H,26,28);2-10,25H,1H3,(H,24,27);2-10,26H,24H2,1H3,(H,25,27);2-7H,17H2,1H3,(H,18,19);6-7H,1-5H3;1-3H;1H,(H,2,3);1H4;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyURQLMPKBNBVPOJ-UHFFFAOYSA-M
MW2572.63 g/mol
LogP26.26
Rot. Bonds20

About sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide

sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide (PubChem CID 161174709) has the molecular formula C118H102BBr4F11N19NaO14 and a molecular weight of 2572.63 g/mol. Its IUPAC name is sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide.

Molecular Properties

Compound Namesodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide
PubChem CID161174709
Molecular FormulaC118H102BBr4F11N19NaO14
Molecular Weight2572.63 g/mol
Exact Mass2567.44
IUPAC Namesodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide
SMILESC.CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)c1.CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(Br)ccc32)c1.CC(=O)Nc1cc(N)cc(-c2ccc(F)cc2F)c1.CC(=O)Nc1cc(Nc2ccc(Br)cc2N)cc(-c2ccc(F)cc2F)c1.CC(=O)Nc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=CO.O=[N+]([O-])c1cc(Br)ccc1F.[Na+].[OH-]
InChIInChI=1S/C25H19F2N5O.C21H14BrF2N3O.C20H14BrF2N3O3.C20H16BrF2N3O.C14H12F2N2O.C10H17BN2O2.C6H3BrFNO2.CH2O2.CH4.Na.H2O/c1-15(33)30-20-7-17(22-5-4-19(26)10-23(22)27)8-21(11-20)32-14-28-24-9-16(3-6-25(24)32)18-12-29-31(2)13-18;1-12(28)26-16-6-13(18-4-3-15(23)9-19(18)24)7-17(10-16)27-11-25-20-8-14(22)2-5-21(20)27;1-11(27)24-15-6-12(17-4-3-14(22)9-18(17)23)7-16(10-15)25-19-5-2-13(21)8-20(19)26(28)29;1-11(27)25-15-6-12(17-4-3-14(22)9-18(17)23)7-16(10-15)26-20-5-2-13(21)8-19(20)24;1-8(19)18-12-5-9(4-11(17)7-12)13-3-2-10(15)6-14(13)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-4-1-2-5(8)6(3-4)9(10)11;2-1-3;;;/h3-14H,1-2H3,(H,30,33);2-11H,1H3,(H,26,28);2-10,25H,1H3,(H,24,27);2-10,26H,24H2,1H3,(H,25,27);2-7H,17H2,1H3,(H,18,19);6-7H,1-5H3;1-3H;1H,(H,2,3);1H4;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyURQLMPKBNBVPOJ-UHFFFAOYSA-M
XLogP26.26
TPSA464.92 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms168
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002572.63
LogP ≤ 526.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide?
The IUPAC name of sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide (CID 161174709) is sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide.
What is the SMILES notation for sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide?
The canonical SMILES for sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide is C.CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)c1.CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(Br)ccc32)c1.CC(=O)Nc1cc(N)cc(-c2ccc(F)cc2F)c1.CC(=O)Nc1cc(Nc2ccc(Br)cc2N)cc(-c2ccc(F)cc2F)c1.CC(=O)Nc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=CO.O=[N+]([O-])c1cc(Br)ccc1F.[Na+].[OH-].
What is the InChIKey of sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide?
The InChIKey is URQLMPKBNBVPOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19F2N5O.C21H14BrF2N3O.C20H14BrF2N3O3.C20H16BrF2N3O.C14H12F2N2O.C10H17BN2O2.C6H3BrFNO2.CH2O2.CH4.Na.H2O/c1-15(33)30-20-7-17(22-5-4-19(26)10-23(22)27)8-21(11-20)32-14-28-24-9-16(3-6-25(24)32)18-12-29-31(2)13-18;1-12(28)26-16-6-13(18-4-3-15(23)9-19(18)24)7-17(10-16)27-11-25-20-8-14(22)2-5-21(20)27;1-11(27)24-15-6-12(17-4-3-14(22)9-18(17)23)7-16(10-15)25-19-5-2-13(21)8-20(19)26(28)29;1-11(27)25-15-6-12(17-4-3-14(22)9-18(17)23)7-16(10-15)26-20-5-2-13(21)8-19(20)24;1-8(19)18-12-5-9(4-11(17)7-12)13-3-2-10(15)6-14(13)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-4-1-2-5(8)6(3-4)9(10)11;2-1-3;;;/h3-14H,1-2H3,(H,30,33);2-11H,1H3,(H,26,28);2-10,25H,1H3,(H,24,27);2-10,26H,24H2,1H3,(H,25,27);2-7H,17H2,1H3,(H,18,19);6-7H,1-5H3;1-3H;1H,(H,2,3);1H4;;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide?
sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide has a molecular weight of 2572.63 g/mol, XLogP of 26.26, 20 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide is sourced from PubChem (CID 161174709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).