3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H23F6N7O3 — CID 167228854

About 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167228854) has the molecular formula C21H23F6N7O3 and a molecular weight of 535.45 g/mol. Its IUPAC name is 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 167228854
• Molecular Formula: C21H23F6N7O3
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.18
• IUPAC Name: 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(COC[C@@H]1CCCN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C21H23F6N7O3/c22-20(23,24)13-9-28-19(29-10-13)33-6-4-32(5-7-33)17(35)12-37-11-14-2-1-3-34(14)16-8-15(21(25,26)27)18(36)31-30-16/h8-10,14H,1-7,11-12H2,(H,31,36)/t14-/m0/s1
• InChIKey: QWXXAMNXENCFLM-AWEZNQCLSA-N
• XLogP: 1.93
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167228854) is 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(COC[C@@H]1CCCN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is QWXXAMNXENCFLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F6N7O3/c22-20(23,24)13-9-28-19(29-10-13)33-6-4-32(5-7-33)17(35)12-37-11-14-2-1-3-34(14)16-8-15(21(25,26)27)18(36)31-30-16/h8-10,14H,1-7,11-12H2,(H,31,36)/t14-/m0/s1.

What are the key properties of 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 535.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167228854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).