4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one

C20H28F3N7O3 — CID 147824860

About 4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one

4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one (PubChem CID 147824860) has the molecular formula C20H28F3N7O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
• PubChem CID: 147824860
• Molecular Formula: C20H28F3N7O3
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.22
• IUPAC Name: 4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
• SMILES: Cc1c(N[C@@H](C)COCC(O)CN2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn[nH]c1=O
• InChI: InChI=1S/C20H28F3N7O3/c1-13(27-17-9-26-28-18(32)14(17)2)11-33-12-16(31)10-29-3-5-30(6-4-29)19-24-7-15(8-25-19)20(21,22)23/h7-9,13,16,31H,3-6,10-12H2,1-2H3,(H2,27,28,32)/t13-,16?/m0/s1
• InChIKey: HPYAAVZLEIHLRX-KNVGNIICSA-N
• XLogP: 0.89
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one (CID 147824860) is 4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one.

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

The canonical SMILES for 4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one is Cc1c(N[C@@H](C)COCC(O)CN2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn[nH]c1=O.

What is the InChIKey of 4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?

The InChIKey is HPYAAVZLEIHLRX-KNVGNIICSA-N. The full InChI is InChI=1S/C20H28F3N7O3/c1-13(27-17-9-26-28-18(32)14(17)2)11-33-12-16(31)10-29-3-5-30(6-4-29)19-24-7-15(8-25-19)20(21,22)23/h7-9,13,16,31H,3-6,10-12H2,1-2H3,(H2,27,28,32)/t13-,16?/m0/s1.

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

4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one has a molecular weight of 471.48 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 147824860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).