5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C63H67B2BrClF8I3N10O6 — CID 157095638

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cnc2[nH]ccc2c1.C.CC(I)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCI.Cn1cc(-c2cc(-c3cnc4[nH]ccc4c3)ccn2)n(-c2ccc(F)c(C(F)(F)F)c2)c1=O.Cn1cc(-c2cc(Cl)ccn2)n(-c2ccc(F)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H15F4N5O.C16H10ClF4N3O.C12H24B2O4.C7H5BrN2.C2H4I2.C2H5I.CH4/c1-31-12-20(32(22(31)33)16-2-3-18(24)17(10-16)23(25,26)27)19-9-13(4-6-28-19)15-8-14-5-7-29-21(14)30-11-15;1-23-8-14(13-6-9(17)4-5-22-13)24(15(23)25)10-2-3-12(18)11(7-10)16(19,20)21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-3-5-1-2-9-7(5)10-4-6;1-2(3)4;1-2-3;/h2-12H,1H3,(H,29,30);2-8H,1H3;1-8H3;1-4H,(H,9,10);2H,1H3;2H2,1H3;1H4
InChIKeyAFEIAGSBPSQGAI-UHFFFAOYSA-N
MW1729.97 g/mol
LogP17.84
Rot. Bonds6

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157095638) has the molecular formula C63H67B2BrClF8I3N10O6 and a molecular weight of 1729.97 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157095638
Molecular FormulaC63H67B2BrClF8I3N10O6
Molecular Weight1729.97 g/mol
Exact Mass1728.13
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cnc2[nH]ccc2c1.C.CC(I)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCI.Cn1cc(-c2cc(-c3cnc4[nH]ccc4c3)ccn2)n(-c2ccc(F)c(C(F)(F)F)c2)c1=O.Cn1cc(-c2cc(Cl)ccn2)n(-c2ccc(F)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H15F4N5O.C16H10ClF4N3O.C12H24B2O4.C7H5BrN2.C2H4I2.C2H5I.CH4/c1-31-12-20(32(22(31)33)16-2-3-18(24)17(10-16)23(25,26)27)19-9-13(4-6-28-19)15-8-14-5-7-29-21(14)30-11-15;1-23-8-14(13-6-9(17)4-5-22-13)24(15(23)25)10-2-3-12(18)11(7-10)16(19,20)21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-3-5-1-2-9-7(5)10-4-6;1-2(3)4;1-2-3;/h2-12H,1H3,(H,29,30);2-8H,1H3;1-8H3;1-4H,(H,9,10);2H,1H3;2H2,1H3;1H4
InChIKeyAFEIAGSBPSQGAI-UHFFFAOYSA-N
XLogP17.84
TPSA173.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.97
LogP ≤ 517.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-bromo-2-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158065394
3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158332818
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 123805452
bis(1-[4-(4-amino-7-cyclopropyl-2-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-methylimidazolidin-2-one);5-bromo-4-chloro-7-cyclopropyl-2-methylpyrrolo[2,3-d]pyrimidine;5-bromo-7-cyclopropyl-2-methylpyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-7-cyclopropyl-2-methylpyrrolo[2,3-d]pyrimidine;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-(2,4-difluorophenyl)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylimidazolidin-2-one
CID 157343733
5-Bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine
CID 159239361
5-bromo-2-fluoropyridine;2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine;2-fluoro-5-pyridin-3-ylpyridine;4-pyridin-3-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160977890

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157095638) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cnc2[nH]ccc2c1.C.CC(I)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCI.Cn1cc(-c2cc(-c3cnc4[nH]ccc4c3)ccn2)n(-c2ccc(F)c(C(F)(F)F)c2)c1=O.Cn1cc(-c2cc(Cl)ccn2)n(-c2ccc(F)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is AFEIAGSBPSQGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N5O.C16H10ClF4N3O.C12H24B2O4.C7H5BrN2.C2H4I2.C2H5I.CH4/c1-31-12-20(32(22(31)33)16-2-3-18(24)17(10-16)23(25,26)27)19-9-13(4-6-28-19)15-8-14-5-7-29-21(14)30-11-15;1-23-8-14(13-6-9(17)4-5-22-13)24(15(23)25)10-2-3-12(18)11(7-10)16(19,20)21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-3-5-1-2-9-7(5)10-4-6;1-2(3)4;1-2-3;/h2-12H,1H3,(H,29,30);2-8H,1H3;1-8H3;1-4H,(H,9,10);2H,1H3;2H2,1H3;1H4.
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1729.97 g/mol, XLogP of 17.84, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-chloro-2-pyridinyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-one;1,1-diiodoethane;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one;iodoethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157095638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).