(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H24F6N2O6S — CID 127021510

IUPAC(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC[C@@]23CCO[C@@H]2CCN(Cc2cccs2)C3)c1
InChIInChI=1S/C18H22N2O2S.2C2HF3O2/c1-3-15(11-19-7-1)22-14-18-6-9-21-17(18)5-8-20(13-18)12-16-4-2-10-23-16;2*3-2(4,5)1(6)7/h1-4,7,10-11,17H,5-6,8-9,12-14H2;2*(H,6,7)/t17-,18+;;/m1../s1
InChIKeyVTPSCJJKDGXCMT-WCRQIBMVSA-N
MW558.50 g/mol
LogP4.47
Rot. Bonds5

About (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021510) has the molecular formula C22H24F6N2O6S and a molecular weight of 558.50 g/mol. Its IUPAC name is (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021510
Molecular FormulaC22H24F6N2O6S
Molecular Weight558.50 g/mol
Exact Mass558.13
IUPAC Name(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC[C@@]23CCO[C@@H]2CCN(Cc2cccs2)C3)c1
InChIInChI=1S/C18H22N2O2S.2C2HF3O2/c1-3-15(11-19-7-1)22-14-18-6-9-21-17(18)5-8-20(13-18)12-16-4-2-10-23-16;2*3-2(4,5)1(6)7/h1-4,7,10-11,17H,5-6,8-9,12-14H2;2*(H,6,7)/t17-,18+;;/m1../s1
InChIKeyVTPSCJJKDGXCMT-WCRQIBMVSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127021510) is (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC[C@@]23CCO[C@@H]2CCN(Cc2cccs2)C3)c1.
What is the InChIKey of (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VTPSCJJKDGXCMT-WCRQIBMVSA-N. The full InChI is InChI=1S/C18H22N2O2S.2C2HF3O2/c1-3-15(11-19-7-1)22-14-18-6-9-21-17(18)5-8-20(13-18)12-16-4-2-10-23-16;2*3-2(4,5)1(6)7/h1-4,7,10-11,17H,5-6,8-9,12-14H2;2*(H,6,7)/t17-,18+;;/m1../s1.
What are the key properties of (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-(pyridin-3-yloxymethyl)-5-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).