4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H22ClF3N6O4 — CID 146219376

About 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219376) has the molecular formula C20H22ClF3N6O4 and a molecular weight of 502.88 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146219376
• Molecular Formula: C20H22ClF3N6O4
• Molecular Weight: 502.88 g/mol
• Exact Mass: 502.13
• IUPAC Name: 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(C[C@H]1CC[C@@H](COc2cn[nH]c(=O)c2C(F)(F)F)O1)N1CCN(c2ncc(Cl)cn2)CC1
• InChI: InChI=1S/C20H22ClF3N6O4/c21-12-8-25-19(26-9-12)30-5-3-29(4-6-30)16(31)7-13-1-2-14(34-13)11-33-15-10-27-28-18(32)17(15)20(22,23)24/h8-10,13-14H,1-7,11H2,(H,28,32)/t13-,14+/m1/s1
• InChIKey: FJWLNPFEKOXNQR-KGLIPLIRSA-N
• XLogP: 1.90
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.88
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219376) is 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(C[C@H]1CC[C@@H](COc2cn[nH]c(=O)c2C(F)(F)F)O1)N1CCN(c2ncc(Cl)cn2)CC1.

What is the InChIKey of 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is FJWLNPFEKOXNQR-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22ClF3N6O4/c21-12-8-25-19(26-9-12)30-5-3-29(4-6-30)16(31)7-13-1-2-14(34-13)11-33-15-10-27-28-18(32)17(15)20(22,23)24/h8-10,13-14H,1-7,11H2,(H,28,32)/t13-,14+/m1/s1.

What are the key properties of 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 502.88 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).