4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H26F6N8O3 — CID 146219590

About 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219590) has the molecular formula C21H26F6N8O3 and a molecular weight of 552.48 g/mol. Its IUPAC name is 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146219590
• Molecular Formula: C21H26F6N8O3
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.20
• IUPAC Name: 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C[C@@H](COC[C@H](N)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H26F6N8O3/c1-12(32-15-9-31-33-18(37)17(15)21(25,26)27)10-38-11-14(28)6-16(36)34-2-4-35(5-3-34)19-29-7-13(8-30-19)20(22,23)24/h7-9,12,14H,2-6,10-11,28H2,1H3,(H2,32,33,37)/t12-,14+/m0/s1
• InChIKey: AKBGJIKRILYSOB-GXTWGEPZSA-N
• XLogP: 1.48
• TPSA: 142.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219590) is 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COC[C@H](N)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is AKBGJIKRILYSOB-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H26F6N8O3/c1-12(32-15-9-31-33-18(37)17(15)21(25,26)27)10-38-11-14(28)6-16(36)34-2-4-35(5-3-34)19-29-7-13(8-30-19)20(22,23)24/h7-9,12,14H,2-6,10-11,28H2,1H3,(H2,32,33,37)/t12-,14+/m0/s1.

What are the key properties of 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 552.48 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).