5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

C16H20F3N3O4 — CID 155840705

IUPAC5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC1CC2CC1CN2C(=O)NCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O2.C2HF3O2/c1-19-13-6-12-5-11(13)9-17(12)14(18)16-8-10-3-2-4-15-7-10;3-2(4,5)1(6)7/h2-4,7,11-13H,5-6,8-9H2,1H3,(H,16,18);(H,6,7)
InChIKeyNNHJHVKUGXOFOG-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.03
Rot. Bonds3

About 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155840705) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155840705
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC1CC2CC1CN2C(=O)NCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O2.C2HF3O2/c1-19-13-6-12-5-11(13)9-17(12)14(18)16-8-10-3-2-4-15-7-10;3-2(4,5)1(6)7/h2-4,7,11-13H,5-6,8-9H2,1H3,(H,16,18);(H,6,7)
InChIKeyNNHJHVKUGXOFOG-UHFFFAOYSA-N
XLogP2.03
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1S,2R,5R)-2-phenyl-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166294995
(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 166294994
(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832259
2-[(2S,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155850352
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171694461
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841513
(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 97470675
(4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155845345
2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155854680
(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 171693170
(3-hydroxycyclobutyl)-[5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 131691328
2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 22068505

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155840705) is 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is COC1CC2CC1CN2C(=O)NCc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NNHJHVKUGXOFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.C2HF3O2/c1-19-13-6-12-5-11(13)9-17(12)14(18)16-8-10-3-2-4-15-7-10;3-2(4,5)1(6)7/h2-4,7,11-13H,5-6,8-9H2,1H3,(H,16,18);(H,6,7).
What are the key properties of 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 375.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).