1-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one

C31H34F3N3O2 — CID 158296907

About 1-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one

1-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one (PubChem CID 158296907) has the molecular formula C31H34F3N3O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 1-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-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-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one
• PubChem CID: 158296907
• Molecular Formula: C31H34F3N3O2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.26
• IUPAC Name: 1-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-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)CCCC2
• InChI: InChI=1S/C31H34F3N3O2/c1-2-26-29(37-16-4-3-5-28(37)35-26)27(38)15-8-21-6-9-22(10-7-21)23-17-30(18-23)19-36(20-30)24-11-13-25(14-12-24)39-31(32,33)34/h6-7,9-14,23H,2-5,8,15-20H2,1H3
• InChIKey: NQOFHFHOUGHNOW-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-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-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one (CID 158296907) is 1-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-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-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-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-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-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)CCCC2.

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

The InChIKey is NQOFHFHOUGHNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O2/c1-2-26-29(37-16-4-3-5-28(37)35-26)27(38)15-8-21-6-9-22(10-7-21)23-17-30(18-23)19-36(20-30)24-11-13-25(14-12-24)39-31(32,33)34/h6-7,9-14,23H,2-5,8,15-20H2,1H3.

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

1-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one has a molecular weight of 537.63 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-6-yl]phenyl]propan-1-one is sourced from PubChem (CID 158296907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).