5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one

C20H19F6N7O3 — CID 166132277

About 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one

5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one (PubChem CID 166132277) has the molecular formula C20H19F6N7O3 and a molecular weight of 519.41 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one
• PubChem CID: 166132277
• Molecular Formula: C20H19F6N7O3
• Molecular Weight: 519.41 g/mol
• Exact Mass: 519.15
• IUPAC Name: 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one
• SMILES: C[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)Oc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H19F6N7O3/c1-11(36-15-7-29-30-17(34)16(15)20(24,25)26)9-35-10-13-4-14-8-32(2-3-33(14)31-13)18-27-5-12(6-28-18)19(21,22)23/h4-7,11H,2-3,8-10H2,1H3,(H,30,34)/t11-/m0/s1
• InChIKey: YEXMPYFZDAZPAM-NSHDSACASA-N
• XLogP: 2.80
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one?

The IUPAC name of 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one (CID 166132277) is 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one.

What is the SMILES notation for 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one?

The canonical SMILES for 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one is C[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)Oc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one?

The InChIKey is YEXMPYFZDAZPAM-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F6N7O3/c1-11(36-15-7-29-30-17(34)16(15)20(24,25)26)9-35-10-13-4-14-8-32(2-3-33(14)31-13)18-27-5-12(6-28-18)19(21,22)23/h4-7,11H,2-3,8-10H2,1H3,(H,30,34)/t11-/m0/s1.

What are the key properties of 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one?

5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one has a molecular weight of 519.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one is sourced from PubChem (CID 166132277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).