2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide

C27H29F3N6O2 — CID 59410663

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide

2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide (PubChem CID 59410663) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide
• PubChem CID: 59410663
• Molecular Formula: C27H29F3N6O2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide
• SMILES: CN(CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)CN1CC2CCC1C2
• InChI: InChI=1S/C27H29F3N6O2/c1-34(25(37)15-36-14-17-4-6-19(36)10-17)8-3-9-38-24-7-5-18(11-20(24)27(28,29)30)21-12-23-26(22(13-31)33-21)32-16-35(23)2/h5,7,11-12,16-17,19H,3-4,6,8-10,14-15H2,1-2H3
• InChIKey: SODFCHOPDAXAFO-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
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-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide?

The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide (CID 59410663) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide.

What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide?

The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide is CN(CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)CN1CC2CCC1C2.

What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide?

The InChIKey is SODFCHOPDAXAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-34(25(37)15-36-14-17-4-6-19(36)10-17)8-3-9-38-24-7-5-18(11-20(24)27(28,29)30)21-12-23-26(22(13-31)33-21)32-16-35(23)2/h5,7,11-12,16-17,19H,3-4,6,8-10,14-15H2,1-2H3.

What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide?

2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide has a molecular weight of 526.56 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 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-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylacetamide is sourced from PubChem (CID 59410663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).