4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C87H91B3BrFN8O7 — CID 158463108

IUPAC4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c(-c2ccnc(N4CC(F)C4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C40H38BFN4O2.C35H29BrN4O.C12H24B2O4/c1-38(2)39(3,4)48-41(47-38)32-20-21-35-34(25-32)37(28-22-23-43-36(24-28)45-26-33(42)27-45)44-46(35)40(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31;36-30-16-17-32-31(25-30)34(26-18-19-37-33(24-26)39-20-22-41-23-21-39)38-40(32)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-25,33H,26-27H2,1-4H3;1-19,24-25H,20-23H2;1-8H3
InChIKeyHFKROMWQSBARCO-UHFFFAOYSA-N
MW1492.07 g/mol
LogP17.18
Rot. Bonds14

About 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158463108) has the molecular formula C87H91B3BrFN8O7 and a molecular weight of 1492.07 g/mol. Its IUPAC name is 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158463108
Molecular FormulaC87H91B3BrFN8O7
Molecular Weight1492.07 g/mol
Exact Mass1490.65
IUPAC Name4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c(-c2ccnc(N4CC(F)C4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C40H38BFN4O2.C35H29BrN4O.C12H24B2O4/c1-38(2)39(3,4)48-41(47-38)32-20-21-35-34(25-32)37(28-22-23-43-36(24-28)45-26-33(42)27-45)44-46(35)40(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31;36-30-16-17-32-31(25-30)34(26-18-19-37-33(24-26)39-20-22-41-23-21-39)38-40(32)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-25,33H,26-27H2,1-4H3;1-19,24-25H,20-23H2;1-8H3
InChIKeyHFKROMWQSBARCO-UHFFFAOYSA-N
XLogP17.18
TPSA132.51 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.07
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;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-[4-[6-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
CID 90400747
4-[4-(5-Bromo-6-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 90400757
4-[4-(5-Bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 118077559
4-(4-(5-Bromo-1-trityl-1H-indazol-3-yl)pyridin-2-yl)morpholine
CID 90400884
4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine
CID 144697514
5-Bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157571457
5-Bromo-7-fluoro-3-iodo-1-tritylindazole;4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
CID 157766272
6-Bromo-1-pyridin-2-ylindazole;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157772038
4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
CID 158222864
4-[4-(5-bromo-6-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158233358
6-Bromo-1-(4-methyl-2-pyridinyl)indazole;1-(4-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160010422
4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;4-[4-[4-fluoro-6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160507184

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;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 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158463108) is 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;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 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;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 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c(-c2ccnc(N4CC(F)C4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.
What is the InChIKey of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is HFKROMWQSBARCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38BFN4O2.C35H29BrN4O.C12H24B2O4/c1-38(2)39(3,4)48-41(47-38)32-20-21-35-34(25-32)37(28-22-23-43-36(24-28)45-26-33(42)27-45)44-46(35)40(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31;36-30-16-17-32-31(25-30)34(26-18-19-37-33(24-26)39-20-22-41-23-21-39)38-40(32)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-25,33H,26-27H2,1-4H3;1-19,24-25H,20-23H2;1-8H3.
What are the key properties of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;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 1492.07 g/mol, XLogP of 17.18, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;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 158463108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).