(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H24F6N2O6S — CID 155825111

IUPAC(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@@H]2CN(Cc3cccs3)[C@H]3CCCO[C@@H]23)nc1
InChIInChI=1S/C18H22N2O2S.2C2HF3O2/c1-2-8-19-14(5-1)13-22-17-12-20(11-15-6-4-10-23-15)16-7-3-9-21-18(16)17;2*3-2(4,5)1(6)7/h1-2,4-6,8,10,16-18H,3,7,9,11-13H2;2*(H,6,7)/t16-,17+,18+;;/m0../s1
InChIKeyVJHFHIYINZSNFL-REUUXSTESA-N
MW558.50 g/mol
LogP4.36
Rot. Bonds5

About (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825111) has the molecular formula C22H24F6N2O6S and a molecular weight of 558.50 g/mol. Its IUPAC name is (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825111
Molecular FormulaC22H24F6N2O6S
Molecular Weight558.50 g/mol
Exact Mass558.13
IUPAC Name(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@@H]2CN(Cc3cccs3)[C@H]3CCCO[C@@H]23)nc1
InChIInChI=1S/C18H22N2O2S.2C2HF3O2/c1-2-8-19-14(5-1)13-22-17-12-20(11-15-6-4-10-23-15)16-7-3-9-21-18(16)17;2*3-2(4,5)1(6)7/h1-2,4-6,8,10,16-18H,3,7,9,11-13H2;2*(H,6,7)/t16-,17+,18+;;/m0../s1
InChIKeyVJHFHIYINZSNFL-REUUXSTESA-N
XLogP4.36
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155825111) is (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@@H]2CN(Cc3cccs3)[C@H]3CCCO[C@@H]23)nc1.
What is the InChIKey of (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VJHFHIYINZSNFL-REUUXSTESA-N. The full InChI is InChI=1S/C18H22N2O2S.2C2HF3O2/c1-2-8-19-14(5-1)13-22-17-12-20(11-15-6-4-10-23-15)16-7-3-9-21-18(16)17;2*3-2(4,5)1(6)7/h1-2,4-6,8,10,16-18H,3,7,9,11-13H2;2*(H,6,7)/t16-,17+,18+;;/m0../s1.
What are the key properties of (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).