2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide

C26H27F3N6O2 — CID 91566877

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide

2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide (PubChem CID 91566877) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide
• PubChem CID: 91566877
• Molecular Formula: C26H27F3N6O2
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide
• SMILES: CC(C(=O)NCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1CC2CCC1C2
• InChI: InChI=1S/C26H27F3N6O2/c1-15(35-13-16-3-5-18(35)9-16)25(36)31-7-8-37-23-6-4-17(10-19(23)26(27,28)29)20-11-22-24(21(12-30)33-20)32-14-34(22)2/h4,6,10-11,14-16,18H,3,5,7-9,13H2,1-2H3,(H,31,36)
• InChIKey: AIBJARXZPPKCEW-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide?

The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide (CID 91566877) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide.

What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide?

The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide is CC(C(=O)NCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1CC2CCC1C2.

What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide?

The InChIKey is AIBJARXZPPKCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-15(35-13-16-3-5-18(35)9-16)25(36)31-7-8-37-23-6-4-17(10-19(23)26(27,28)29)20-11-22-24(21(12-30)33-20)32-14-34(22)2/h4,6,10-11,14-16,18H,3,5,7-9,13H2,1-2H3,(H,31,36).

What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide?

2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide has a molecular weight of 512.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide is sourced from PubChem (CID 91566877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).