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

C28H35ClF6N8O3Si — CID 167442273

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

5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (PubChem CID 167442273) has the molecular formula C28H35ClF6N8O3Si and a molecular weight of 709.17 g/mol. Its IUPAC name is 5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
• PubChem CID: 167442273
• Molecular Formula: C28H35ClF6N8O3Si
• Molecular Weight: 709.17 g/mol
• Exact Mass: 708.22
• IUPAC Name: 5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
• SMILES: C[C@@H](Cn1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)cc1Cl)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C28H35ClF6N8O3Si/c1-18(39-21-14-38-43(17-46-9-10-47(2,3)4)25(45)23(21)28(33,34)35)15-42-16-19(11-22(42)29)24(44)40-5-7-41(8-6-40)26-36-12-20(13-37-26)27(30,31)32/h11-14,16,18,39H,5-10,15,17H2,1-4H3/t18-/m0/s1
• InChIKey: ATDYDXUSAZLHNC-SFHVURJKSA-N
• XLogP: 5.30
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.17
LogP ≤ 5	5.30
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 5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?

The IUPAC name of 5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (CID 167442273) is 5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

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

The canonical SMILES for 5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is C[C@@H](Cn1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)cc1Cl)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.

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

The InChIKey is ATDYDXUSAZLHNC-SFHVURJKSA-N. The full InChI is InChI=1S/C28H35ClF6N8O3Si/c1-18(39-21-14-38-43(17-46-9-10-47(2,3)4)25(45)23(21)28(33,34)35)15-42-16-19(11-22(42)29)24(44)40-5-7-41(8-6-40)26-36-12-20(13-37-26)27(30,31)32/h11-14,16,18,39H,5-10,15,17H2,1-4H3/t18-/m0/s1.

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

5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one has a molecular weight of 709.17 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[2-chloro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is sourced from PubChem (CID 167442273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).