5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C44H38BBrN10O2 — CID 161315724

About 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 161315724) has the molecular formula C44H38BBrN10O2 and a molecular weight of 829.57 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 161315724
• Molecular Formula: C44H38BBrN10O2
• Molecular Weight: 829.57 g/mol
• Exact Mass: 828.25
• IUPAC Name: 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: Nc1cncc(Br)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(-c4cncc(N)c4)cc32)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1
• InChI: InChI=1S/C20H20BN3O2.C19H13N5.C5H5BrN2/c1-19(2)20(3,4)26-21(25-19)15-10-9-14-13-23-24(18(14)11-15)17-8-6-7-16(12-17)22-5;1-21-17-3-2-4-18(9-17)24-19-8-13(5-6-14(19)11-23-24)15-7-16(20)12-22-10-15;6-4-1-5(7)3-8-2-4/h6-13H,1-4H3;2-12H,20H2;1-3H,7H2
• InChIKey: VJLVIQAFALBDNV-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 140.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.57
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 161315724) is 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Nc1cncc(Br)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(-c4cncc(N)c4)cc32)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.

What is the InChIKey of 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is VJLVIQAFALBDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O2.C19H13N5.C5H5BrN2/c1-19(2)20(3,4)26-21(25-19)15-10-9-14-13-23-24(18(14)11-15)17-8-6-7-16(12-17)22-5;1-21-17-3-2-4-18(9-17)24-19-8-13(5-6-14(19)11-23-24)15-7-16(20)12-22-10-15;6-4-1-5(7)3-8-2-4/h6-13H,1-4H3;2-12H,20H2;1-3H,7H2.

What are the key properties of 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 829.57 g/mol, XLogP of 9.52, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridin-3-amine;5-[1-(3-isocyanophenyl)indazol-6-yl]pyridin-3-amine;1-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 161315724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).