4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H24F6N6O4S — CID 146219090

About 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219090) has the molecular formula C20H24F6N6O4S and a molecular weight of 558.51 g/mol. Its IUPAC name is 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146219090
• Molecular Formula: C20H24F6N6O4S
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.15
• IUPAC Name: 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: COC[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)s2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H24F6N6O4S/c1-35-10-12(29-13-8-28-30-17(34)16(13)20(24,25)26)11-36-7-2-15(33)31-3-5-32(6-4-31)18-27-9-14(37-18)19(21,22)23/h8-9,12H,2-7,10-11H2,1H3,(H2,29,30,34)/t12-/m0/s1
• InChIKey: LDCOGNABNGZYDA-LBPRGKRZSA-N
• XLogP: 2.45
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219090) is 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is COC[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)s2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is LDCOGNABNGZYDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24F6N6O4S/c1-35-10-12(29-13-8-28-30-17(34)16(13)20(24,25)26)11-36-7-2-15(33)31-3-5-32(6-4-31)18-27-9-14(37-18)19(21,22)23/h8-9,12H,2-7,10-11H2,1H3,(H2,29,30,34)/t12-/m0/s1.

What are the key properties of 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 558.51 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).