4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C102H100BBr5F6N22O8 — CID 172962497

IUPAC4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCC.CC(=O)/N=C/N(C)C.CC(=O)C/C=N/Nc1ccc(Br)c(F)c1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-n4ncnc4C)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cc1ncnn1-c1ccc(Br)c(F)c1.Cc1ncnn1-c1ccc(Br)c(F)c1.NNc1ccc(Br)c(F)c1.Nc1ccc(Br)c(F)c1
InChIInChI=1S/C32H27FN6O2.C23H22BN3O4.C10H10BrFN2O.2C9H7BrFN3.C6H6BrFN2.C6H5BrFN.C5H10N2O.C2H6/c1-21-35-20-36-39(21)24-13-14-25(28(33)15-24)29-16-26-27(32(40)41-2)17-34-31(30(26)37-29)38(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-7(15)4-5-13-14-8-2-3-9(11)10(12)6-8;2*1-6-12-5-13-14(6)7-2-3-8(10)9(11)4-7;7-5-2-1-4(10-9)3-6(5)8;7-5-2-1-4(9)3-6(5)8;1-5(8)6-4-7(2)3;1-2/h3-17,20,37H,18-19H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2-3,5-6,14H,4H2,1H3;2*2-5H,1H3;1-3,10H,9H2;1-3H,9H2;4H,1-3H3;1-2H3/b;;13-5+;;;;;6-4+;
InChIKeyXCEIIUMUZUDMHD-KHTSSQCMSA-N
MW2286.39 g/mol
LogP21.60
Rot. Bonds23

About 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 172962497) has the molecular formula C102H100BBr5F6N22O8 and a molecular weight of 2286.39 g/mol. Its IUPAC name is 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Name4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID172962497
Molecular FormulaC102H100BBr5F6N22O8
Molecular Weight2286.39 g/mol
Exact Mass2280.40
IUPAC Name4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCC.CC(=O)/N=C/N(C)C.CC(=O)C/C=N/Nc1ccc(Br)c(F)c1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-n4ncnc4C)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cc1ncnn1-c1ccc(Br)c(F)c1.Cc1ncnn1-c1ccc(Br)c(F)c1.NNc1ccc(Br)c(F)c1.Nc1ccc(Br)c(F)c1
InChIInChI=1S/C32H27FN6O2.C23H22BN3O4.C10H10BrFN2O.2C9H7BrFN3.C6H6BrFN2.C6H5BrFN.C5H10N2O.C2H6/c1-21-35-20-36-39(21)24-13-14-25(28(33)15-24)29-16-26-27(32(40)41-2)17-34-31(30(26)37-29)38(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-7(15)4-5-13-14-8-2-3-9(11)10(12)6-8;2*1-6-12-5-13-14(6)7-2-3-8(10)9(11)4-7;7-5-2-1-4(10-9)3-6(5)8;7-5-2-1-4(9)3-6(5)8;1-5(8)6-4-7(2)3;1-2/h3-17,20,37H,18-19H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2-3,5-6,14H,4H2,1H3;2*2-5H,1H3;1-3,10H,9H2;1-3H,9H2;4H,1-3H3;1-2H3/b;;13-5+;;;;;6-4+;
InChIKeyXCEIIUMUZUDMHD-KHTSSQCMSA-N
XLogP21.60
TPSA387.23 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002286.39
LogP ≤ 521.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 172962497) is 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is CC.CC(=O)/N=C/N(C)C.CC(=O)C/C=N/Nc1ccc(Br)c(F)c1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-n4ncnc4C)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cc1ncnn1-c1ccc(Br)c(F)c1.Cc1ncnn1-c1ccc(Br)c(F)c1.NNc1ccc(Br)c(F)c1.Nc1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is XCEIIUMUZUDMHD-KHTSSQCMSA-N. The full InChI is InChI=1S/C32H27FN6O2.C23H22BN3O4.C10H10BrFN2O.2C9H7BrFN3.C6H6BrFN2.C6H5BrFN.C5H10N2O.C2H6/c1-21-35-20-36-39(21)24-13-14-25(28(33)15-24)29-16-26-27(32(40)41-2)17-34-31(30(26)37-29)38(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-7(15)4-5-13-14-8-2-3-9(11)10(12)6-8;2*1-6-12-5-13-14(6)7-2-3-8(10)9(11)4-7;7-5-2-1-4(10-9)3-6(5)8;7-5-2-1-4(9)3-6(5)8;1-5(8)6-4-7(2)3;1-2/h3-17,20,37H,18-19H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2-3,5-6,14H,4H2,1H3;2*2-5H,1H3;1-3,10H,9H2;1-3H,9H2;4H,1-3H3;1-2H3/b;;13-5+;;;;;6-4+;.
What are the key properties of 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2286.39 g/mol, XLogP of 21.60, 23 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 172962497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).