3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane

C55H52BBrF2N8O2 — CID 160962990

About 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane

3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane (PubChem CID 160962990) has the molecular formula C55H52BBrF2N8O2 and a molecular weight of 986.79 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane
• PubChem CID: 160962990
• Molecular Formula: C55H52BBrF2N8O2
• Molecular Weight: 986.79 g/mol
• Exact Mass: 985.35
• IUPAC Name: 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane
• SMILES: C.CC1(C)OB(c2cncc(F)c2)OC1(C)C.NC1=NC(c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2ccccc21.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.[H][2H]
• InChI: InChI=1S/C24H17FN4.C19H14BrN3.C11H15BFNO2.CH4.H2/c25-20-13-17(14-28-15-20)16-4-3-5-19(12-16)24(18-8-10-27-11-9-18)22-7-2-1-6-21(22)23(26)29-24;20-15-5-3-4-14(12-15)19(13-8-10-22-11-9-13)17-7-2-1-6-16(17)18(21)23-19;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8;;/h1-15H,(H2,26,29);1-12H,(H2,21,23);5-7H,1-4H3;1H4;1H/i;;;;1+1
• InChIKey: SXFZMVSERNCQER-RCUQKECRSA-N
• XLogP: 10.55
• TPSA: 146.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.79
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane?

The IUPAC name of 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane (CID 160962990) is 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane.

What is the SMILES notation for 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane?

The canonical SMILES for 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane is C.CC1(C)OB(c2cncc(F)c2)OC1(C)C.NC1=NC(c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2ccccc21.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.[H][2H].

What is the InChIKey of 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane?

The InChIKey is SXFZMVSERNCQER-RCUQKECRSA-N. The full InChI is InChI=1S/C24H17FN4.C19H14BrN3.C11H15BFNO2.CH4.H2/c25-20-13-17(14-28-15-20)16-4-3-5-19(12-16)24(18-8-10-27-11-9-18)22-7-2-1-6-21(22)23(26)29-24;20-15-5-3-4-14(12-15)19(13-8-10-22-11-9-13)17-7-2-1-6-16(17)18(21)23-19;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8;;/h1-15H,(H2,26,29);1-12H,(H2,21,23);5-7H,1-4H3;1H4;1H/i;;;;1+1.

What are the key properties of 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane?

3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane has a molecular weight of 986.79 g/mol, XLogP of 10.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane is sourced from PubChem (CID 160962990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).