[(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

C22H22F4N2O5 — CID 127022420

IUPAC[(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
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1F)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1
InChIInChI=1S/C20H21FN2O3.C2HF3O2/c21-18-6-2-1-5-17(18)19(24)23-9-16-11-26-14-20(16,12-23)13-25-10-15-4-3-7-22-8-15;3-2(4,5)1(6)7/h1-8,16H,9-14H2;(H,6,7)/t16-,20-;/m1./s1
InChIKeyHKKIDMMMJCMKEX-KYSFMIDTSA-N
MW470.42 g/mol
LogP3.16
Rot. Bonds5

About [(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

[(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 (PubChem CID 127022420) has the molecular formula C22H22F4N2O5 and a molecular weight of 470.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID127022420
Molecular FormulaC22H22F4N2O5
Molecular Weight470.42 g/mol
Exact Mass470.15
IUPAC Name[(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
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1F)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1
InChIInChI=1S/C20H21FN2O3.C2HF3O2/c21-18-6-2-1-5-17(18)19(24)23-9-16-11-26-14-20(16,12-23)13-25-10-15-4-3-7-22-8-15;3-2(4,5)1(6)7/h1-8,16H,9-14H2;(H,6,7)/t16-,20-;/m1./s1
InChIKeyHKKIDMMMJCMKEX-KYSFMIDTSA-N
XLogP3.16
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

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
[(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
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421126
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 97475425
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 97421102
(3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155843171
(3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155830265
[(3aR,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 155852992
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831344
[(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-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 97421228
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O)C(F)(F)F.O=C(c1ccccc1F)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.
What is the InChIKey of [(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?
The InChIKey is HKKIDMMMJCMKEX-KYSFMIDTSA-N. The full InChI is InChI=1S/C20H21FN2O3.C2HF3O2/c21-18-6-2-1-5-17(18)19(24)23-9-16-11-26-14-20(16,12-23)13-25-10-15-4-3-7-22-8-15;3-2(4,5)1(6)7/h1-8,16H,9-14H2;(H,6,7)/t16-,20-;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 470.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 127022420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).