1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

C21H23F3N2O5S — CID 127022248

IUPAC1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(6-15-3-5-25-11-15)21-8-17-10-24-14-19(17,12-21)13-23-9-16-2-1-4-20-7-16;3-2(4,5)1(6)7/h1-5,7,11,17H,6,8-10,12-14H2;(H,6,7)/t17-,19-;/m1./s1
InChIKeyMNHFULDWIOSXBG-POCMBTLOSA-N
MW472.49 g/mol
LogP3.01
Rot. Bonds6

About 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022248) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127022248
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(6-15-3-5-25-11-15)21-8-17-10-24-14-19(17,12-21)13-23-9-16-2-1-4-20-7-16;3-2(4,5)1(6)7/h1-5,7,11,17H,6,8-10,12-14H2;(H,6,7)/t17-,19-;/m1./s1
InChIKeyMNHFULDWIOSXBG-POCMBTLOSA-N
XLogP3.01
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 127022248) is 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccsc1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MNHFULDWIOSXBG-POCMBTLOSA-N. The full InChI is InChI=1S/C19H22N2O3S.C2HF3O2/c22-18(6-15-3-5-25-11-15)21-8-17-10-24-14-19(17,12-21)13-23-9-16-2-1-4-20-7-16;3-2(4,5)1(6)7/h1-5,7,11,17H,6,8-10,12-14H2;(H,6,7)/t17-,19-;/m1./s1.
What are the key properties of 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).