[(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

C22H25F3N2O5 — CID 155838002

IUPAC[(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
SMILESCc1ccoc1C(=O)N1C[C@H]2CCC[C@@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-15-6-9-25-18(15)19(23)22-11-17-5-2-7-20(17,13-22)14-24-12-16-4-3-8-21-10-16;3-2(4,5)1(6)7/h3-4,6,8-10,17H,2,5,7,11-14H2,1H3;(H,6,7)/t17-,20+;/m1./s1
InChIKeySDYRNAVSCVTQLI-XLCHORMMSA-N
MW454.45 g/mol
LogP4.08
Rot. Bonds5

About [(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

[(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 (PubChem CID 155838002) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155838002
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name[(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
SMILESCc1ccoc1C(=O)N1C[C@H]2CCC[C@@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-15-6-9-25-18(15)19(23)22-11-17-5-2-7-20(17,13-22)14-24-12-16-4-3-8-21-10-16;3-2(4,5)1(6)7/h3-4,6,8-10,17H,2,5,7,11-14H2,1H3;(H,6,7)/t17-,20+;/m1./s1
InChIKeySDYRNAVSCVTQLI-XLCHORMMSA-N
XLogP4.08
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97421490
1-[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97477734
[(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
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022420
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
CID 127022100
1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830244
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155846443
1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 155825353
[(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
[(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
CID 97422638
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 97421540

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccoc1C(=O)N1C[C@H]2CCC[C@@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is SDYRNAVSCVTQLI-XLCHORMMSA-N. The full InChI is InChI=1S/C20H24N2O3.C2HF3O2/c1-15-6-9-25-18(15)19(23)22-11-17-5-2-7-20(17,13-22)14-24-12-16-4-3-8-21-10-16;3-2(4,5)1(6)7/h3-4,6,8-10,17H,2,5,7,11-14H2,1H3;(H,6,7)/t17-,20+;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 454.45 g/mol, XLogP of 4.08, 5 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-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).