2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide

C26H27F3N6O2 — CID 91358298

IUPAC2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide
SMILESCC(C(=O)NCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1C2CCC1CC2
InChIInChI=1S/C26H27F3N6O2/c1-15(35-17-4-5-18(35)7-6-17)25(36)31-9-10-37-23-8-3-16(11-19(23)26(27,28)29)20-12-22-24(21(13-30)33-20)32-14-34(22)2/h3,8,11-12,14-15,17-18H,4-7,9-10H2,1-2H3,(H,31,36)
InChIKeyPIFGWFVKBGXOSX-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.04
Rot. Bonds7

About 2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide

2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide (PubChem CID 91358298) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide.

Molecular Properties

Compound Name2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide
PubChem CID91358298
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide
SMILESCC(C(=O)NCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1C2CCC1CC2
InChIInChI=1S/C26H27F3N6O2/c1-15(35-17-4-5-18(35)7-6-17)25(36)31-9-10-37-23-8-3-16(11-19(23)26(27,28)29)20-12-22-24(21(13-30)33-20)32-14-34(22)2/h3,8,11-12,14-15,17-18H,4-7,9-10H2,1-2H3,(H,31,36)
InChIKeyPIFGWFVKBGXOSX-UHFFFAOYSA-N
XLogP4.04
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide?
The IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide (CID 91358298) is 2-(7-azabicyclo[2.2.1]heptan-7-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-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide?
The canonical SMILES for 2-(7-azabicyclo[2.2.1]heptan-7-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)N1C2CCC1CC2.
What is the InChIKey of 2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide?
The InChIKey is PIFGWFVKBGXOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-15(35-17-4-5-18(35)7-6-17)25(36)31-9-10-37-23-8-3-16(11-19(23)26(27,28)29)20-12-22-24(21(13-30)33-20)32-14-34(22)2/h3,8,11-12,14-15,17-18H,4-7,9-10H2,1-2H3,(H,31,36).
What are the key properties of 2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide?
2-(7-azabicyclo[2.2.1]heptan-7-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 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]propanamide is sourced from PubChem (CID 91358298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).