1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

C22H22F6N8O3 — CID 171100003

About 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 171100003) has the molecular formula C22H22F6N8O3 and a molecular weight of 560.46 g/mol. Its IUPAC name is 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• PubChem CID: 171100003
• Molecular Formula: C22H22F6N8O3
• Molecular Weight: 560.46 g/mol
• Exact Mass: 560.17
• IUPAC Name: 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• SMILES: O=C(CCOCCn1nc(C(F)(F)F)c2c(=O)[nH]ncc21)N1CC[C@@H]2[C@H]1CCN2c1cnc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H22F6N8O3/c23-21(24,25)15-10-30-16(11-29-15)34-4-1-13-12(34)2-5-35(13)17(37)3-7-39-8-6-36-14-9-31-32-20(38)18(14)19(33-36)22(26,27)28/h9-13H,1-8H2,(H,32,38)/t12-,13-/m1/s1
• InChIKey: ZSOGYVYFDOGZAP-CHWSQXEVSA-N
• XLogP: 2.23
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The IUPAC name of 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 171100003) is 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

What is the SMILES notation for 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The canonical SMILES for 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is O=C(CCOCCn1nc(C(F)(F)F)c2c(=O)[nH]ncc21)N1CC[C@@H]2[C@H]1CCN2c1cnc(C(F)(F)F)cn1.

What is the InChIKey of 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The InChIKey is ZSOGYVYFDOGZAP-CHWSQXEVSA-N. The full InChI is InChI=1S/C22H22F6N8O3/c23-21(24,25)15-10-30-16(11-29-15)34-4-1-13-12(34)2-5-35(13)17(37)3-7-39-8-6-36-14-9-31-32-20(38)18(14)19(33-36)22(26,27)28/h9-13H,1-8H2,(H,32,38)/t12-,13-/m1/s1.

What are the key properties of 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 560.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 171100003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).