2-[(1S,4R)-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]-N-methylacetamide

C26H27F3N6O2 — CID 46842748

IUPAC2-[(1S,4R)-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]-N-methylacetamide
SMILESCN(CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)CN1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C26H27F3N6O2/c1-33(24(36)14-35-13-16-3-5-18(35)9-16)7-8-37-23-6-4-17(10-19(23)26(27,28)29)20-11-22-25(21(12-30)32-20)31-15-34(22)2/h4,6,10-11,15-16,18H,3,5,7-9,13-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyOVYFBCSWJPUAIL-AEFFLSMTSA-N
MW512.54 g/mol
LogP3.85
Rot. Bonds7

About 2-[(1S,4R)-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]-N-methylacetamide

2-[(1S,4R)-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]-N-methylacetamide (PubChem CID 46842748) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[(1S,4R)-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]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1S,4R)-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]-N-methylacetamide
PubChem CID46842748
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name2-[(1S,4R)-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]-N-methylacetamide
SMILESCN(CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)CN1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C26H27F3N6O2/c1-33(24(36)14-35-13-16-3-5-18(35)9-16)7-8-37-23-6-4-17(10-19(23)26(27,28)29)20-11-22-25(21(12-30)32-20)31-15-34(22)2/h4,6,10-11,15-16,18H,3,5,7-9,13-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyOVYFBCSWJPUAIL-AEFFLSMTSA-N
XLogP3.85
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-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]-N-methylacetamide?
The IUPAC name of 2-[(1S,4R)-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]-N-methylacetamide (CID 46842748) is 2-[(1S,4R)-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]-N-methylacetamide.
What is the SMILES notation for 2-[(1S,4R)-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]-N-methylacetamide?
The canonical SMILES for 2-[(1S,4R)-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]-N-methylacetamide is CN(CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)CN1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 2-[(1S,4R)-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]-N-methylacetamide?
The InChIKey is OVYFBCSWJPUAIL-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-33(24(36)14-35-13-16-3-5-18(35)9-16)7-8-37-23-6-4-17(10-19(23)26(27,28)29)20-11-22-25(21(12-30)32-20)31-15-34(22)2/h4,6,10-11,15-16,18H,3,5,7-9,13-14H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 2-[(1S,4R)-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]-N-methylacetamide?
2-[(1S,4R)-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]-N-methylacetamide has a molecular weight of 512.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-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]-N-methylacetamide is sourced from PubChem (CID 46842748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).