[(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N2O4S — CID 155829361

IUPAC[(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@H]2OCC[C@H]2N(Cc2ccsc2)C1)N1CCCC1
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c20-17(18-5-1-2-6-18)14-9-16-15(3-7-21-16)19(11-14)10-13-4-8-22-12-13;3-2(4,5)1(6)7/h4,8,12,14-16H,1-3,5-7,9-11H2;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyXPTFJWIBBXBTJM-FUQNERGOSA-N
MW434.48 g/mol
LogP2.98
Rot. Bonds3

About [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155829361) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155829361
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name[(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@H]2OCC[C@H]2N(Cc2ccsc2)C1)N1CCCC1
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c20-17(18-5-1-2-6-18)14-9-16-15(3-7-21-16)19(11-14)10-13-4-8-22-12-13;3-2(4,5)1(6)7/h4,8,12,14-16H,1-3,5-7,9-11H2;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyXPTFJWIBBXBTJM-FUQNERGOSA-N
XLogP2.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155829361) is [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1C[C@H]2OCC[C@H]2N(Cc2ccsc2)C1)N1CCCC1.
What is the InChIKey of [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XPTFJWIBBXBTJM-FUQNERGOSA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c20-17(18-5-1-2-6-18)14-9-16-15(3-7-21-16)19(11-14)10-13-4-8-22-12-13;3-2(4,5)1(6)7/h4,8,12,14-16H,1-3,5-7,9-11H2;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).