[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

C21H22F3N3O4 — CID 171696317

IUPAC[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C19H21N3O2.C2HF3O2/c23-18(15-5-4-9-20-11-15)22-12-16-6-3-8-19(16,13-22)14-24-17-7-1-2-10-21-17;3-2(4,5)1(6)7/h1-2,4-5,7,9-11,16H,3,6,8,12-14H2;(H,6,7)/t16-,19+;/m1./s1
InChIKeyVSHXTLLNCSGTJJ-VWJDFLIZSA-N
MW437.42 g/mol
LogP3.43
Rot. Bonds4

About [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171696317) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171696317
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C19H21N3O2.C2HF3O2/c23-18(15-5-4-9-20-11-15)22-12-16-6-3-8-19(16,13-22)14-24-17-7-1-2-10-21-17;3-2(4,5)1(6)7/h1-2,4-5,7,9-11,16H,3,6,8,12-14H2;(H,6,7)/t16-,19+;/m1./s1
InChIKeyVSHXTLLNCSGTJJ-VWJDFLIZSA-N
XLogP3.43
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155835365
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone
CID 97421596
[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853738
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 97421592
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155845684
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023903
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837382
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824857
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838002
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 131646690
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 97477185
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825719

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 171696317) is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VSHXTLLNCSGTJJ-VWJDFLIZSA-N. The full InChI is InChI=1S/C19H21N3O2.C2HF3O2/c23-18(15-5-4-9-20-11-15)22-12-16-6-3-8-19(16,13-22)14-24-17-7-1-2-10-21-17;3-2(4,5)1(6)7/h1-2,4-5,7,9-11,16H,3,6,8,12-14H2;(H,6,7)/t16-,19+;/m1./s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).