5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one

C28H35F6N9O3Si — CID 167472113

About 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one

5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (PubChem CID 167472113) has the molecular formula C28H35F6N9O3Si and a molecular weight of 687.72 g/mol. Its IUPAC name is 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
• PubChem CID: 167472113
• Molecular Formula: C28H35F6N9O3Si
• Molecular Weight: 687.72 g/mol
• Exact Mass: 687.25
• IUPAC Name: 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
• SMILES: C[C@@H](CNc1ccnc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2=O)c1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C28H35F6N9O3Si/c1-18(40-21-15-39-43(17-46-9-10-47(2,3)4)25(45)24(21)28(32,33)34)12-36-20-5-6-35-22(11-20)42-8-7-41(16-23(42)44)26-37-13-19(14-38-26)27(29,30)31/h5-6,11,13-15,18,40H,7-10,12,16-17H2,1-4H3,(H,35,36)/t18-/m0/s1
• InChIKey: MBEPZGYBHOPJKG-SFHVURJKSA-N
• XLogP: 4.54
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.72
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?

The IUPAC name of 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (CID 167472113) is 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

What is the SMILES notation for 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?

The canonical SMILES for 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is C[C@@H](CNc1ccnc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2=O)c1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.

What is the InChIKey of 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?

The InChIKey is MBEPZGYBHOPJKG-SFHVURJKSA-N. The full InChI is InChI=1S/C28H35F6N9O3Si/c1-18(40-21-15-39-43(17-46-9-10-47(2,3)4)25(45)24(21)28(32,33)34)12-36-20-5-6-35-22(11-20)42-8-7-41(16-23(42)44)26-37-13-19(14-38-26)27(29,30)31/h5-6,11,13-15,18,40H,7-10,12,16-17H2,1-4H3,(H,35,36)/t18-/m0/s1.

What are the key properties of 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?

5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one has a molecular weight of 687.72 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]amino]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is sourced from PubChem (CID 167472113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).