3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide

C29H41F3N8O3Si — CID 153446860

About 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide

3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide (PubChem CID 153446860) has the molecular formula C29H41F3N8O3Si and a molecular weight of 634.78 g/mol. Its IUPAC name is 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide
• PubChem CID: 153446860
• Molecular Formula: C29H41F3N8O3Si
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.30
• IUPAC Name: 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide
• SMILES: C[Si](C)(C)CCOCn1ncc(N2CCC[C@H]2CNC(=O)CCN2CCN(c3ccc(C#N)cn3)CC2)c(C(F)(F)F)c1=O
• InChI: InChI=1S/C29H41F3N8O3Si/c1-44(2,3)16-15-43-21-40-28(42)27(29(30,31)32)24(20-36-40)39-9-4-5-23(39)19-35-26(41)8-10-37-11-13-38(14-12-37)25-7-6-22(17-33)18-34-25/h6-7,18,20,23H,4-5,8-16,19,21H2,1-3H3,(H,35,41)/t23-/m0/s1
• InChIKey: GYVBDFZCDQMCNO-QHCPKHFHSA-N
• XLogP: 3.14
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide?

The IUPAC name of 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide (CID 153446860) is 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide.

What is the SMILES notation for 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide?

The canonical SMILES for 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide is C[Si](C)(C)CCOCn1ncc(N2CCC[C@H]2CNC(=O)CCN2CCN(c3ccc(C#N)cn3)CC2)c(C(F)(F)F)c1=O.

What is the InChIKey of 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide?

The InChIKey is GYVBDFZCDQMCNO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41F3N8O3Si/c1-44(2,3)16-15-43-21-40-28(42)27(29(30,31)32)24(20-36-40)39-9-4-5-23(39)19-35-26(41)8-10-37-11-13-38(14-12-37)25-7-6-22(17-33)18-34-25/h6-7,18,20,23H,4-5,8-16,19,21H2,1-3H3,(H,35,41)/t23-/m0/s1.

What are the key properties of 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide?

3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide has a molecular weight of 634.78 g/mol, XLogP of 3.14, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 153446860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).