4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H26F6N6O4 — CID 146231839

About 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146231839) has the molecular formula C22H26F6N6O4 and a molecular weight of 552.48 g/mol. Its IUPAC name is 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146231839
• Molecular Formula: C22H26F6N6O4
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.19
• IUPAC Name: 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C[C@@H](O)[C@@H](COCCC(=O)N1CCC(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H26F6N6O4/c1-12(35)16(32-15-10-31-33-20(37)18(15)22(26,27)28)11-38-7-4-17(36)34-5-2-13(3-6-34)19-29-8-14(9-30-19)21(23,24)25/h8-10,12-13,16,35H,2-7,11H2,1H3,(H2,32,33,37)/t12-,16-/m1/s1
• InChIKey: OZFOXHYDTOUVMF-MLGOLLRUSA-N
• XLogP: 2.57
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146231839) is 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](O)[C@@H](COCCC(=O)N1CCC(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is OZFOXHYDTOUVMF-MLGOLLRUSA-N. The full InChI is InChI=1S/C22H26F6N6O4/c1-12(35)16(32-15-10-31-33-20(37)18(15)22(26,27)28)11-38-7-4-17(36)34-5-2-13(3-6-34)19-29-8-14(9-30-19)21(23,24)25/h8-10,12-13,16,35H,2-7,11H2,1H3,(H2,32,33,37)/t12-,16-/m1/s1.

What are the key properties of 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 552.48 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3R)-3-hydroxy-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146231839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).