5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one

C21H25F3N6O4 — CID 161459219

About 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one

5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one (PubChem CID 161459219) has the molecular formula C21H25F3N6O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one
• PubChem CID: 161459219
• Molecular Formula: C21H25F3N6O4
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.19
• IUPAC Name: 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one
• SMILES: Cc1c(OC[C@H]2CC[C@H](CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)O2)cn[nH]c1=O
• InChI: InChI=1S/C21H25F3N6O4/c1-13-17(11-27-28-19(13)32)33-12-16-3-2-15(34-16)8-18(31)29-4-6-30(7-5-29)20-25-9-14(10-26-20)21(22,23)24/h9-11,15-16H,2-8,12H2,1H3,(H,28,32)/t15-,16-/m1/s1
• InChIKey: HPSMZQDSLQRVAD-HZPDHXFCSA-N
• XLogP: 1.55
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one?

The IUPAC name of 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one (CID 161459219) is 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one.

What is the SMILES notation for 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one?

The canonical SMILES for 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one is Cc1c(OC[C@H]2CC[C@H](CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)O2)cn[nH]c1=O.

What is the InChIKey of 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one?

The InChIKey is HPSMZQDSLQRVAD-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H25F3N6O4/c1-13-17(11-27-28-19(13)32)33-12-16-3-2-15(34-16)8-18(31)29-4-6-30(7-5-29)20-25-9-14(10-26-20)21(22,23)24/h9-11,15-16H,2-8,12H2,1H3,(H,28,32)/t15-,16-/m1/s1.

What are the key properties of 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one?

5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one has a molecular weight of 482.46 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one is sourced from PubChem (CID 161459219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).