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

C19H25F3N2O6S — CID 127022100

IUPAC1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(=O)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O4S.C2HF3O2/c1-24(21,22)11-16(20)19-9-15-3-2-6-17(15,12-19)13-23-10-14-4-7-18-8-5-14;3-2(4,5)1(6)7/h4-5,7-8,15H,2-3,6,9-13H2,1H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyJJIMNCLUJILPLR-KALLACGZSA-N
MW466.48 g/mol
LogP1.90
Rot. Bonds6

About 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

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 (PubChem CID 127022100) has the molecular formula C19H25F3N2O6S and a molecular weight of 466.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
PubChem CID127022100
Molecular FormulaC19H25F3N2O6S
Molecular Weight466.48 g/mol
Exact Mass466.14
IUPAC Name1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(=O)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O4S.C2HF3O2/c1-24(21,22)11-16(20)19-9-15-3-2-6-17(15,12-19)13-23-10-14-4-7-18-8-5-14;3-2(4,5)1(6)7/h4-5,7-8,15H,2-3,6,9-13H2,1H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyJJIMNCLUJILPLR-KALLACGZSA-N
XLogP1.90
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97477734
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 97421540
1-[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124791486
(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835425
2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155830598
[(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]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838002
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 155866841
[4a-(pyridin-4-ylmethoxymethyl)-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 155834828
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155866704
6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845053
1-[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97364144

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)CC(=O)N1C[C@H]2CCC[C@@]2(COCc2ccncc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JJIMNCLUJILPLR-KALLACGZSA-N. The full InChI is InChI=1S/C17H24N2O4S.C2HF3O2/c1-24(21,22)11-16(20)19-9-15-3-2-6-17(15,12-19)13-23-10-14-4-7-18-8-5-14;3-2(4,5)1(6)7/h4-5,7-8,15H,2-3,6,9-13H2,1H3;(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 466.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127022100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).