6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile

C44H38BBrN10O2 — CID 159516590

About 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile

6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile (PubChem CID 159516590) has the molecular formula C44H38BBrN10O2 and a molecular weight of 829.57 g/mol. Its IUPAC name is 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile
• PubChem CID: 159516590
• Molecular Formula: C44H38BBrN10O2
• Molecular Weight: 829.57 g/mol
• Exact Mass: 828.25
• IUPAC Name: 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile
• SMILES: CC1(C)OB(c2ccc3cnn(-c4cccc(C#N)n4)c3c2)OC1(C)C.N#Cc1cccc(-n2ncc3ccc(-c4cccc(N)c4)cc32)n1.Nc1cccc(Br)c1
• InChI: InChI=1S/C19H19BN4O2.C19H13N5.C6H6BrN/c1-18(2)19(3,4)26-20(25-18)14-9-8-13-12-22-24(16(13)10-14)17-7-5-6-15(11-21)23-17;20-11-17-5-2-6-19(23-17)24-18-10-14(7-8-15(18)12-22-24)13-3-1-4-16(21)9-13;7-5-2-1-3-6(8)4-5/h5-10,12H,1-4H3;1-10,12H,21H2;1-4H,8H2
• InChIKey: MBGVRJWPTFNHQT-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 179.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.57
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile?

The IUPAC name of 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile (CID 159516590) is 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile?

The canonical SMILES for 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile is CC1(C)OB(c2ccc3cnn(-c4cccc(C#N)n4)c3c2)OC1(C)C.N#Cc1cccc(-n2ncc3ccc(-c4cccc(N)c4)cc32)n1.Nc1cccc(Br)c1.

What is the InChIKey of 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile?

The InChIKey is MBGVRJWPTFNHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BN4O2.C19H13N5.C6H6BrN/c1-18(2)19(3,4)26-20(25-18)14-9-8-13-12-22-24(16(13)10-14)17-7-5-6-15(11-21)23-17;20-11-17-5-2-6-19(23-17)24-18-10-14(7-8-15(18)12-22-24)13-3-1-4-16(21)9-13;7-5-2-1-3-6(8)4-5/h5-10,12H,1-4H3;1-10,12H,21H2;1-4H,8H2.

What are the key properties of 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile?

6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile has a molecular weight of 829.57 g/mol, XLogP of 8.16, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(3-aminophenyl)indazol-1-yl]pyridine-2-carbonitrile;3-bromoaniline;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 159516590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).