4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C65H61BBr3F3N10O5S — CID 159228288

IUPAC4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCS.Cn1cc2cc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc2n1.Cn1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1.Fc1cc(Br)ccc1CBr.O=C1NCc2ncccc21.O=C1c2cccnc2CN1Cc1ccc(Br)cc1F
InChIInChI=1S/C22H17FN4O.C14H19BN2O2.C14H10BrFN2O.C7H5Br2F.C7H6N2O.CH4S/c1-26-11-17-9-14(6-7-20(17)25-26)15-4-5-16(19(23)10-15)12-27-13-21-18(22(27)28)3-2-8-24-21;1-13(2)14(3,4)19-15(18-13)11-6-7-12-10(8-11)9-17(5)16-12;15-10-4-3-9(12(16)6-10)7-18-8-13-11(14(18)19)2-1-5-17-13;8-4-5-1-2-6(9)3-7(5)10;10-7-5-2-1-3-8-6(5)4-9-7;1-2/h2-11H,12-13H2,1H3;6-9H,1-5H3;1-6H,7-8H2;1-3H,4H2;1-3H,4H2,(H,9,10);2H,1H3
InChIKeyKSOKQLQUMNCSLY-UHFFFAOYSA-N
MW1401.85 g/mol
LogP13.30
Rot. Bonds7

About 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 159228288) has the molecular formula C65H61BBr3F3N10O5S and a molecular weight of 1401.85 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID159228288
Molecular FormulaC65H61BBr3F3N10O5S
Molecular Weight1401.85 g/mol
Exact Mass1398.21
IUPAC Name4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCS.Cn1cc2cc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc2n1.Cn1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1.Fc1cc(Br)ccc1CBr.O=C1NCc2ncccc21.O=C1c2cccnc2CN1Cc1ccc(Br)cc1F
InChIInChI=1S/C22H17FN4O.C14H19BN2O2.C14H10BrFN2O.C7H5Br2F.C7H6N2O.CH4S/c1-26-11-17-9-14(6-7-20(17)25-26)15-4-5-16(19(23)10-15)12-27-13-21-18(22(27)28)3-2-8-24-21;1-13(2)14(3,4)19-15(18-13)11-6-7-12-10(8-11)9-17(5)16-12;15-10-4-3-9(12(16)6-10)7-18-8-13-11(14(18)19)2-1-5-17-13;8-4-5-1-2-6(9)3-7(5)10;10-7-5-2-1-3-8-6(5)4-9-7;1-2/h2-11H,12-13H2,1H3;6-9H,1-5H3;1-6H,7-8H2;1-3H,4H2;1-3H,4H2,(H,9,10);2H,1H3
InChIKeyKSOKQLQUMNCSLY-UHFFFAOYSA-N
XLogP13.30
TPSA162.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.85
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157466778
sodium;4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;deuterio(fluoro)methane;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;hydride;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158134324
2-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 158896440
6-bromo-4-fluoro-1H-indazole;6-bromo-4-fluoro-1-methylindazole;6-bromo-4-fluoro-2-methylindazole;2-(4-fluoro-1-methylindazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-1-methylindazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158974994
CID 159205617
CID 159205617
6-[[2-fluoro-4-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-5-(2-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-5-(2-methylindazol-7-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[(2-fluoro-4-quinolin-6-ylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 160002667
sodium;acetic acid;4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;deuterio(fluoro)methane;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;hydride;methane;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;palladium
CID 160416451
5,7-difluoro-2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(2-methylidene-1,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 160690592
6-bromo-4-fluoro-2-methylindazole;2-(4-fluoro-2-methylindazol-6-yl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-2-methylindazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(4-fluoro-2-methylindazol-6-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 160814875
6-[[2,5-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 161007851
6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylisoindol-5-amine
CID 161218637
6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-[(2-methylindazol-5-yl)amino]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methylindazol-5-amine
CID 161392820

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 159228288) is 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CS.Cn1cc2cc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc2n1.Cn1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1.Fc1cc(Br)ccc1CBr.O=C1NCc2ncccc21.O=C1c2cccnc2CN1Cc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is KSOKQLQUMNCSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O.C14H19BN2O2.C14H10BrFN2O.C7H5Br2F.C7H6N2O.CH4S/c1-26-11-17-9-14(6-7-20(17)25-26)15-4-5-16(19(23)10-15)12-27-13-21-18(22(27)28)3-2-8-24-21;1-13(2)14(3,4)19-15(18-13)11-6-7-12-10(8-11)9-17(5)16-12;15-10-4-3-9(12(16)6-10)7-18-8-13-11(14(18)19)2-1-5-17-13;8-4-5-1-2-6(9)3-7(5)10;10-7-5-2-1-3-8-6(5)4-9-7;1-2/h2-11H,12-13H2,1H3;6-9H,1-5H3;1-6H,7-8H2;1-3H,4H2;1-3H,4H2,(H,9,10);2H,1H3.
What are the key properties of 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1401.85 g/mol, XLogP of 13.30, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(bromomethyl)-2-fluorobenzene;6-[(4-bromo-2-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6,7-dihydropyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methanethiol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 159228288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).