5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane

C51H38Br2N10 — CID 160990578

About 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane

5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane (PubChem CID 160990578) has the molecular formula C51H38Br2N10 and a molecular weight of 950.74 g/mol. Its IUPAC name is 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane.

Molecular Properties

• Compound Name: 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane
• PubChem CID: 160990578
• Molecular Formula: C51H38Br2N10
• Molecular Weight: 950.74 g/mol
• Exact Mass: 948.16
• IUPAC Name: 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane
• SMILES: C.N#Cc1ccc(Br)nc1.N#Cc1cncc(-c2cccc(C3(c4ccncc4)N=C(N)c4ccccc43)c2)c1.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21
• InChI: InChI=1S/C25H17N5.C19H14BrN3.C6H3BrN2.CH4/c26-14-17-12-19(16-29-15-17)18-4-3-5-21(13-18)25(20-8-10-28-11-9-20)23-7-2-1-6-22(23)24(27)30-25;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;7-6-2-1-5(3-8)4-9-6;/h1-13,15-16H,(H2,27,30);1-12H,(H2,21,23);1-2,4H;1H4
• InChIKey: TUOMCOXPJKAYIW-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 175.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.74
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane?

The IUPAC name of 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane (CID 160990578) is 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane.

What is the SMILES notation for 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane?

The canonical SMILES for 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane is C.N#Cc1ccc(Br)nc1.N#Cc1cncc(-c2cccc(C3(c4ccncc4)N=C(N)c4ccccc43)c2)c1.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.

What is the InChIKey of 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane?

The InChIKey is TUOMCOXPJKAYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5.C19H14BrN3.C6H3BrN2.CH4/c26-14-17-12-19(16-29-15-17)18-4-3-5-21(13-18)25(20-8-10-28-11-9-20)23-7-2-1-6-22(23)24(27)30-25;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;7-6-2-1-5(3-8)4-9-6;/h1-13,15-16H,(H2,27,30);1-12H,(H2,21,23);1-2,4H;1H4.

What are the key properties of 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane?

5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane has a molecular weight of 950.74 g/mol, XLogP of 10.23, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3-amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane is sourced from PubChem (CID 160990578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).