5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

C41H45BrN8O3Si — CID 158433820

About 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (PubChem CID 158433820) has the molecular formula C41H45BrN8O3Si and a molecular weight of 805.85 g/mol. Its IUPAC name is 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
• PubChem CID: 158433820
• Molecular Formula: C41H45BrN8O3Si
• Molecular Weight: 805.85 g/mol
• Exact Mass: 804.26
• IUPAC Name: 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
• SMILES: CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C#N)c(Br)cnc21.COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(O)C(=O)N(C)C)c3)c(C#N)c12
• InChI: InChI=1S/C24H21N5O3.C17H24BrN3Si/c1-29(2)24(31)22(30)15-8-14(10-26-11-15)18-12-27-23-21(17(18)9-25)19(13-28-23)16-6-4-5-7-20(16)32-3;1-11(2)22(12(3)4,13(5)6)21-8-7-14-15(9-19)16(18)10-20-17(14)21/h4-8,10-13,22,30H,1-3H3,(H,27,28);7-8,10-13H,1-6H3
• InChIKey: HBZDRZOWNVYSQY-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 156.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.85
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

The IUPAC name of 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (CID 158433820) is 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.

What is the SMILES notation for 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

The canonical SMILES for 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C#N)c(Br)cnc21.COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(O)C(=O)N(C)C)c3)c(C#N)c12.

What is the InChIKey of 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

The InChIKey is HBZDRZOWNVYSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3.C17H24BrN3Si/c1-29(2)24(31)22(30)15-8-14(10-26-11-15)18-12-27-23-21(17(18)9-25)19(13-28-23)16-6-4-5-7-20(16)32-3;1-11(2)22(12(3)4,13(5)6)21-8-7-14-15(9-19)16(18)10-20-17(14)21/h4-8,10-13,22,30H,1-3H3,(H,27,28);7-8,10-13H,1-6H3.

What are the key properties of 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide has a molecular weight of 805.85 g/mol, XLogP of 8.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonitrile;2-[5-[4-cyano-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is sourced from PubChem (CID 158433820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).