1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one

C31H35F3N4O2 — CID 162022779

About 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one

1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one (PubChem CID 162022779) has the molecular formula C31H35F3N4O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one
• PubChem CID: 162022779
• Molecular Formula: C31H35F3N4O2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.27
• IUPAC Name: 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one
• SMILES: CCc1nc2n(c1C(=O)CCc1ccc(C3CC4(C3)CN(c3ccc(OC(F)(F)F)cc3)C4)cc1)CCN(C)C2
• InChI: InChI=1S/C31H35F3N4O2/c1-3-26-29(38-15-14-36(2)18-28(38)35-26)27(39)13-6-21-4-7-22(8-5-21)23-16-30(17-23)19-37(20-30)24-9-11-25(12-10-24)40-31(32,33)34/h4-5,7-12,23H,3,6,13-20H2,1-2H3
• InChIKey: YUYSQXVKJKPFCW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one?

The IUPAC name of 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one (CID 162022779) is 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one.

What is the SMILES notation for 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one?

The canonical SMILES for 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one is CCc1nc2n(c1C(=O)CCc1ccc(C3CC4(C3)CN(c3ccc(OC(F)(F)F)cc3)C4)cc1)CCN(C)C2.

What is the InChIKey of 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one?

The InChIKey is YUYSQXVKJKPFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O2/c1-3-26-29(38-15-14-36(2)18-28(38)35-26)27(39)13-6-21-4-7-22(8-5-21)23-16-30(17-23)19-37(20-30)24-9-11-25(12-10-24)40-31(32,33)34/h4-5,7-12,23H,3,6,13-20H2,1-2H3.

What are the key properties of 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one?

1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one has a molecular weight of 552.64 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethyl-7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one is sourced from PubChem (CID 162022779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).