5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole

C60H55BBrF2N11O2 — CID 161467121

IUPAC5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole
SMILESCc1ncc(-c2ccc3c(c2)C(c2ccnc(N4CC(F)C4)c2)=NC3)n1C.Cc1ncc(B(O)O)n1C.FC1CN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(Br)cc34)ccn2)C1
InChIInChI=1S/C34H26BrFN4.C21H20FN5.C5H9BN2O2/c35-28-16-17-31-30(21-28)33(24-18-19-37-32(20-24)39-22-29(36)23-39)38-40(31)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-13-24-10-19(26(13)2)14-3-4-16-9-25-21(18(16)7-14)15-5-6-23-20(8-15)27-11-17(22)12-27;1-4-7-3-5(6(9)10)8(4)2/h1-21,29H,22-23H2;3-8,10,17H,9,11-12H2,1-2H3;3,9-10H,1-2H3
InChIKeyWCOUONNXIILQCJ-UHFFFAOYSA-N
MW1090.89 g/mol
LogP9.57
Rot. Bonds10

About 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole

5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole (PubChem CID 161467121) has the molecular formula C60H55BBrF2N11O2 and a molecular weight of 1090.89 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole.

Molecular Properties

Compound Name5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole
PubChem CID161467121
Molecular FormulaC60H55BBrF2N11O2
Molecular Weight1090.89 g/mol
Exact Mass1089.38
IUPAC Name5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole
SMILESCc1ncc(-c2ccc3c(c2)C(c2ccnc(N4CC(F)C4)c2)=NC3)n1C.Cc1ncc(B(O)O)n1C.FC1CN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(Br)cc34)ccn2)C1
InChIInChI=1S/C34H26BrFN4.C21H20FN5.C5H9BN2O2/c35-28-16-17-31-30(21-28)33(24-18-19-37-32(20-24)39-22-29(36)23-39)38-40(31)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-13-24-10-19(26(13)2)14-3-4-16-9-25-21(18(16)7-14)15-5-6-23-20(8-15)27-11-17(22)12-27;1-4-7-3-5(6(9)10)8(4)2/h1-21,29H,22-23H2;3-8,10,17H,9,11-12H2,1-2H3;3,9-10H,1-2H3
InChIKeyWCOUONNXIILQCJ-UHFFFAOYSA-N
XLogP9.57
TPSA138.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.89
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole?
The IUPAC name of 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole (CID 161467121) is 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole.
What is the SMILES notation for 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole?
The canonical SMILES for 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole is Cc1ncc(-c2ccc3c(c2)C(c2ccnc(N4CC(F)C4)c2)=NC3)n1C.Cc1ncc(B(O)O)n1C.FC1CN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(Br)cc34)ccn2)C1.
What is the InChIKey of 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole?
The InChIKey is WCOUONNXIILQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrFN4.C21H20FN5.C5H9BN2O2/c35-28-16-17-31-30(21-28)33(24-18-19-37-32(20-24)39-22-29(36)23-39)38-40(31)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-13-24-10-19(26(13)2)14-3-4-16-9-25-21(18(16)7-14)15-5-6-23-20(8-15)27-11-17(22)12-27;1-4-7-3-5(6(9)10)8(4)2/h1-21,29H,22-23H2;3-8,10,17H,9,11-12H2,1-2H3;3,9-10H,1-2H3.
What are the key properties of 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole?
5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole has a molecular weight of 1090.89 g/mol, XLogP of 9.57, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole is sourced from PubChem (CID 161467121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).