[(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

C20H21F3N2O5 — CID 155853738

IUPAC[(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
SMILESO=C(O)C(F)(F)F.O=C(c1ccoc1)N1C[C@H]2CCC[C@@]2(COc2cccnc2)C1
InChIInChI=1S/C18H20N2O3.C2HF3O2/c21-17(14-5-8-22-11-14)20-10-15-3-1-6-18(15,12-20)13-23-16-4-2-7-19-9-16;3-2(4,5)1(6)7/h2,4-5,7-9,11,15H,1,3,6,10,12-13H2;(H,6,7)/t15-,18+;/m1./s1
InChIKeyAMJQMVXCPKAYIN-CFILVAQYSA-N
MW426.39 g/mol
LogP3.63
Rot. Bonds4

About [(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

[(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 (PubChem CID 155853738) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155853738
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name[(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
SMILESO=C(O)C(F)(F)F.O=C(c1ccoc1)N1C[C@H]2CCC[C@@]2(COc2cccnc2)C1
InChIInChI=1S/C18H20N2O3.C2HF3O2/c21-17(14-5-8-22-11-14)20-10-15-3-1-6-18(15,12-20)13-23-16-4-2-7-19-9-16;3-2(4,5)1(6)7/h2,4-5,7-9,11,15H,1,3,6,10,12-13H2;(H,6,7)/t15-,18+;/m1./s1
InChIKeyAMJQMVXCPKAYIN-CFILVAQYSA-N
XLogP3.63
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 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-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696317
furan-3-yl-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834353
furan-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824799
[(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-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
[(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
(3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828596
[(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155845755
6-(pyridin-3-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155849634
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
(3aS,7aR)-N,N-dimethyl-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155852731
furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849489

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O)C(F)(F)F.O=C(c1ccoc1)N1C[C@H]2CCC[C@@]2(COc2cccnc2)C1.
What is the InChIKey of [(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?
The InChIKey is AMJQMVXCPKAYIN-CFILVAQYSA-N. The full InChI is InChI=1S/C18H20N2O3.C2HF3O2/c21-17(14-5-8-22-11-14)20-10-15-3-1-6-18(15,12-20)13-23-16-4-2-7-19-9-16;3-2(4,5)1(6)7/h2,4-5,7-9,11,15H,1,3,6,10,12-13H2;(H,6,7)/t15-,18+;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 426.39 g/mol, XLogP of 3.63, 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-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).