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

C₃₄H₄₈N₆O₃Si — CID 156779318

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

N-[(2S)-1,1-dicyclopropyl-3-[4-[5-cyclopropyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 156779318) has the molecular formula C₃₄H₄₈N₆O₃Si and a molecular weight of 616.88 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[5-cyclopropyl-3-(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-cyclopropyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 156779318
• Molecular Formula: C₃₄H₄₈N₆O₃Si
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.36
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[5-cyclopropyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C3CC3)ncn2COCC[Si](C)(C)C)cc1)C(C1CC1)C1CC1
• InChI: InChI=1S/C34H48N6O3Si/c1-22(2)40-28(16-17-36-40)33(41)38-31(29(23-6-7-23)24-8-9-24)34(42)37-27-14-12-26(13-15-27)32-30(25-10-11-25)35-20-39(32)21-43-18-19-44(3,4)5/h12-17,20,22-25,29,31H,6-11,18-19,21H2,1-5H3,(H,37,42)(H,38,41)/t31-/m0/s1
• InChIKey: LCRLGNQFNKKRGU-HKBQPEDESA-N
• XLogP: 6.69
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	6.69
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-cyclopropyl-3-(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-cyclopropyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 156779318) is N-[(2S)-1,1-dicyclopropyl-3-[4-[5-cyclopropyl-3-(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-cyclopropyl-3-(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-cyclopropyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C3CC3)ncn2COCC[Si](C)(C)C)cc1)C(C1CC1)C1CC1.

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

The InChIKey is LCRLGNQFNKKRGU-HKBQPEDESA-N. The full InChI is InChI=1S/C34H48N6O3Si/c1-22(2)40-28(16-17-36-40)33(41)38-31(29(23-6-7-23)24-8-9-24)34(42)37-27-14-12-26(13-15-27)32-30(25-10-11-25)35-20-39(32)21-43-18-19-44(3,4)5/h12-17,20,22-25,29,31H,6-11,18-19,21H2,1-5H3,(H,37,42)(H,38,41)/t31-/m0/s1.

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

N-[(2S)-1,1-dicyclopropyl-3-[4-[5-cyclopropyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 616.88 g/mol, XLogP of 6.69, 15 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-cyclopropyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 156779318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156779318 — identifiers, structure, computed properties (public domain)

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