N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C33H41BrN6O3Si — CID 155690845

About N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155690845) has the molecular formula C33H41BrN6O3Si and a molecular weight of 677.72 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155690845
• Molecular Formula: C33H41BrN6O3Si
• Molecular Weight: 677.72 g/mol
• Exact Mass: 676.22
• IUPAC Name: N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3ccc(Br)cc32)cc1
• InChI: InChI=1S/C33H41BrN6O3Si/c1-21-30(22(2)40(38-21)20-43-17-18-44(4,5)6)24-8-12-26(13-9-24)36-33(42)31(37-32(41)29-15-16-35-39(29)3)27-14-10-23-7-11-25(34)19-28(23)27/h7-9,11-13,15-16,19,27,31H,10,14,17-18,20H2,1-6H3,(H,36,42)(H,37,41)/t27-,31+/m1/s1
• InChIKey: QDQLXVSTQSYZKX-JOMNFKBKSA-N
• XLogP: 6.44
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 155690845) is N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3ccc(Br)cc32)cc1.

What is the InChIKey of N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is QDQLXVSTQSYZKX-JOMNFKBKSA-N. The full InChI is InChI=1S/C33H41BrN6O3Si/c1-21-30(22(2)40(38-21)20-43-17-18-44(4,5)6)24-8-12-26(13-9-24)36-33(42)31(37-32(41)29-15-16-35-39(29)3)27-14-10-23-7-11-25(34)19-28(23)27/h7-9,11-13,15-16,19,27,31H,10,14,17-18,20H2,1-6H3,(H,36,42)(H,37,41)/t27-,31+/m1/s1.

What are the key properties of N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 677.72 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155690845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).