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

C29H36F6N8O4Si — CID 167472254

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

5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (PubChem CID 167472254) has the molecular formula C29H36F6N8O4Si and a molecular weight of 702.73 g/mol. Its IUPAC name is 5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
• PubChem CID: 167472254
• Molecular Formula: C29H36F6N8O4Si
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.25
• IUPAC Name: 5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
• SMILES: C[C@@H](Cn1ccc(=O)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C29H36F6N8O4Si/c1-19(39-22-15-38-43(18-47-11-12-48(2,3)4)26(46)24(22)29(33,34)35)16-40-6-5-23(44)21(17-40)25(45)41-7-9-42(10-8-41)27-36-13-20(14-37-27)28(30,31)32/h5-6,13-15,17,19,39H,7-12,16,18H2,1-4H3/t19-/m0/s1
• InChIKey: IDQFFHADJDJEPD-IBGZPJMESA-N
• XLogP: 4.01
• TPSA: 127.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
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-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?

The IUPAC name of 5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (CID 167472254) is 5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

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

The canonical SMILES for 5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is C[C@@H](Cn1ccc(=O)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.

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

The InChIKey is IDQFFHADJDJEPD-IBGZPJMESA-N. The full InChI is InChI=1S/C29H36F6N8O4Si/c1-19(39-22-15-38-43(18-47-11-12-48(2,3)4)26(46)24(22)29(33,34)35)16-40-6-5-23(44)21(17-40)25(45)41-7-9-42(10-8-41)27-36-13-20(14-37-27)28(30,31)32/h5-6,13-15,17,19,39H,7-12,16,18H2,1-4H3/t19-/m0/s1.

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

5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one has a molecular weight of 702.73 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is sourced from PubChem (CID 167472254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).