1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone

C17H19ClF3N3O3 — CID 89392555

About 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone

1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone (PubChem CID 89392555) has the molecular formula C17H19ClF3N3O3 and a molecular weight of 405.80 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone
• PubChem CID: 89392555
• Molecular Formula: C17H19ClF3N3O3
• Molecular Weight: 405.80 g/mol
• Exact Mass: 405.11
• IUPAC Name: 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone
• SMILES: COC1C(C(=O)C(F)(F)F)=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OC
• InChI: InChI=1S/C17H19ClF3N3O3/c1-16(27-3)14(26-2)12(13(25)17(19,20)21)15-23(6-7-24(15)16)9-10-4-5-11(18)22-8-10/h4-5,8,14H,6-7,9H2,1-3H3
• InChIKey: IADWIHHSQVJNSD-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.80
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone (CID 89392555) is 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone is COC1C(C(=O)C(F)(F)F)=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OC.

What is the InChIKey of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone?

The InChIKey is IADWIHHSQVJNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O3/c1-16(27-3)14(26-2)12(13(25)17(19,20)21)15-23(6-7-24(15)16)9-10-4-5-11(18)22-8-10/h4-5,8,14H,6-7,9H2,1-3H3.

What are the key properties of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone?

1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone has a molecular weight of 405.80 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 89392555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).