N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C32H46N6O3Si — CID 156779226

About N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 156779226) has the molecular formula C32H46N6O3Si and a molecular weight of 590.85 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 156779226
• Molecular Formula: C32H46N6O3Si
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.34
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)cc2)ncn1COCC[Si](C)(C)C
• InChI: InChI=1S/C32H46N6O3Si/c1-21(2)38-27(15-16-34-38)31(39)36-30(28(23-7-8-23)24-9-10-24)32(40)35-26-13-11-25(12-14-26)29-22(3)37(19-33-29)20-41-17-18-42(4,5)6/h11-16,19,21,23-24,28,30H,7-10,17-18,20H2,1-6H3,(H,35,40)(H,36,39)/t30-/m0/s1
• InChIKey: XSXKIUJSHHHZLN-PMERELPUSA-N
• XLogP: 6.12
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	6.12
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-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 156779226) is N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)cc2)ncn1COCC[Si](C)(C)C.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is XSXKIUJSHHHZLN-PMERELPUSA-N. The full InChI is InChI=1S/C32H46N6O3Si/c1-21(2)38-27(15-16-34-38)31(39)36-30(28(23-7-8-23)24-9-10-24)32(40)35-26-13-11-25(12-14-26)29-22(3)37(19-33-29)20-41-17-18-42(4,5)6/h11-16,19,21,23-24,28,30H,7-10,17-18,20H2,1-6H3,(H,35,40)(H,36,39)/t30-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 590.85 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 156779226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).