[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

C15H18F3N3O3 — CID 71493691

IUPAC[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C13H17N3O.C2HF3O2/c17-13(12-1-3-14-4-2-12)16-8-10-5-11(9-16)7-15-6-10;3-2(4,5)1(6)7/h1-4,10-11,15H,5-9H2;(H,6,7)/t10-,11+;
InChIKeyDUNBBXUHKNHMJL-NJJJQDLFSA-N
MW345.32 g/mol
LogP1.40
Rot. Bonds1

About [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 71493691) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID71493691
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C13H17N3O.C2HF3O2/c17-13(12-1-3-14-4-2-12)16-8-10-5-11(9-16)7-15-6-10;3-2(4,5)1(6)7/h1-4,10-11,15H,5-9H2;(H,6,7)/t10-,11+;
InChIKeyDUNBBXUHKNHMJL-NJJJQDLFSA-N
XLogP1.40
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-3-ylmethanone
CID 72698066
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72696904
(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592603
5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 71494326
(3aR,6aS)-5-phenyl-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155862798
3,8-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone
CID 171922173
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129629
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
3,7-diazabicyclo[3.3.1]nonan-3-yl(1,2,4-oxadiazol-3-yl)methanone
CID 24945461
pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 71493691) is [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DUNBBXUHKNHMJL-NJJJQDLFSA-N. The full InChI is InChI=1S/C13H17N3O.C2HF3O2/c17-13(12-1-3-14-4-2-12)16-8-10-5-11(9-16)7-15-6-10;3-2(4,5)1(6)7/h1-4,10-11,15H,5-9H2;(H,6,7)/t10-,11+;.
What are the key properties of [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 345.32 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71493691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).