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

C28H34F6N8O3SSi — CID 175531111

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

5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (PubChem CID 175531111) has the molecular formula C28H34F6N8O3SSi and a molecular weight of 704.77 g/mol. Its IUPAC name is 5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
• PubChem CID: 175531111
• Molecular Formula: C28H34F6N8O3SSi
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.21
• IUPAC Name: 5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
• SMILES: CC(CSc1ccnc(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/C28H34F6N8O3SSi/c1-18(39-21-14-38-42(17-45-9-10-47(2,3)4)25(44)24(21)28(32,33)34)16-46-20-5-6-35-22(11-20)41-8-7-40(15-23(41)43)26-36-12-19(13-37-26)27(29,30)31/h5-6,11-14,18,39H,7-10,15-17H2,1-4H3
• InChIKey: VFAKFQHWURJZFT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	5.22
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-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?

The IUPAC name of 5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (CID 175531111) is 5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

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

The canonical SMILES for 5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is CC(CSc1ccnc(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-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?

The InChIKey is VFAKFQHWURJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6N8O3SSi/c1-18(39-21-14-38-42(17-45-9-10-47(2,3)4)25(44)24(21)28(32,33)34)16-46-20-5-6-35-22(11-20)41-8-7-40(15-23(41)43)26-36-12-19(13-37-26)27(29,30)31/h5-6,11-14,18,39H,7-10,15-17H2,1-4H3.

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

5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one has a molecular weight of 704.77 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]sulfanyl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is sourced from PubChem (CID 175531111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).