[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H19F3N2O5S — CID 155826994

IUPAC[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C17H18N2O3S.C2HF3O2/c20-17(13-3-5-23-11-13)19-7-16(14-9-21-10-15(14)19)22-8-12-2-1-4-18-6-12;3-2(4,5)1(6)7/h1-6,11,14-16H,7-10H2;(H,6,7)/t14-,15+,16-;/m0./s1
InChIKeyDAPCHARVKMZTFZ-CLUYDPBTSA-N
MW444.43 g/mol
LogP2.83
Rot. Bonds4

About [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826994) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155826994
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C17H18N2O3S.C2HF3O2/c20-17(13-3-5-23-11-13)19-7-16(14-9-21-10-15(14)19)22-8-12-2-1-4-18-6-12;3-2(4,5)1(6)7/h1-6,11,14-16H,7-10H2;(H,6,7)/t14-,15+,16-;/m0./s1
InChIKeyDAPCHARVKMZTFZ-CLUYDPBTSA-N
XLogP2.83
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835033
[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830003
N-[2-[(3R,3aS,6aR)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-oxoethyl]acetamide
CID 125240073
N-(pyridin-3-ylmethyl)-4-(thiophene-3-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155865141
[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023342
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672902
(3R,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848632
[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376850
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376851
(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155854262
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171672662
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 124792616

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155826994) is [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21.
What is the InChIKey of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DAPCHARVKMZTFZ-CLUYDPBTSA-N. The full InChI is InChI=1S/C17H18N2O3S.C2HF3O2/c20-17(13-3-5-23-11-13)19-7-16(14-9-21-10-15(14)19)22-8-12-2-1-4-18-6-12;3-2(4,5)1(6)7/h1-6,11,14-16H,7-10H2;(H,6,7)/t14-,15+,16-;/m0./s1.
What are the key properties of [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).