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

C66H65BBrF2N11O4 — CID 160507184

About 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

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 (PubChem CID 160507184) has the molecular formula C66H65BBrF2N11O4 and a molecular weight of 1205.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160507184
• Molecular Formula: C66H65BBrF2N11O4
• Molecular Weight: 1205.03 g/mol
• Exact Mass: 1203.45
• IUPAC Name: 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
• SMILES: Cn1cc(-c2cc(F)c3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1cc(Br)cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c12
• InChI: InChI=1S/C35H28BrFN4O.C21H20FN5O.C10H17BN2O2/c36-29-23-30-33(25-16-17-38-32(22-25)40-18-20-42-21-19-40)39-41(34(30)31(37)24-29)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28;1-26-13-16(11-25-26)15-8-17-18(19(22)9-15)12-24-21(17)14-2-3-23-20(10-14)27-4-6-28-7-5-27;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h1-17,22-24H,18-21H2;2-3,8-11,13H,4-7,12H2,1H3;6-7H,1-5H3
• InChIKey: QSOIUHWKZLIRAL-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 135.00 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.03
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1cc(-c2cc(F)c3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1cc(Br)cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c12.

What is the InChIKey of 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?

The InChIKey is QSOIUHWKZLIRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrFN4O.C21H20FN5O.C10H17BN2O2/c36-29-23-30-33(25-16-17-38-32(22-25)40-18-20-42-21-19-40)39-41(34(30)31(37)24-29)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28;1-26-13-16(11-25-26)15-8-17-18(19(22)9-15)12-24-21(17)14-2-3-23-20(10-14)27-4-6-28-7-5-27;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h1-17,22-24H,18-21H2;2-3,8-11,13H,4-7,12H2,1H3;6-7H,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 1205.03 g/mol, XLogP of 11.20, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160507184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).