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

C22H24F6N2O6S — CID 127021511

IUPAC(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3COC[C@]3(COCc3ccncc3)C2)c1
InChIInChI=1S/C18H22N2O2S.2C2HF3O2/c1-2-17(23-7-1)9-20-8-16-11-22-14-18(16,12-20)13-21-10-15-3-5-19-6-4-15;2*3-2(4,5)1(6)7/h1-7,16H,8-14H2;2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeySIOFAJZQNOMBBN-XMHBETNISA-N
MW558.50 g/mol
LogP4.07
Rot. Bonds6

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

(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021511) has the molecular formula C22H24F6N2O6S and a molecular weight of 558.50 g/mol. Its IUPAC name is (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021511
Molecular FormulaC22H24F6N2O6S
Molecular Weight558.50 g/mol
Exact Mass558.13
IUPAC Name(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3COC[C@]3(COCc3ccncc3)C2)c1
InChIInChI=1S/C18H22N2O2S.2C2HF3O2/c1-2-17(23-7-1)9-20-8-16-11-22-14-18(16,12-20)13-21-10-15-3-5-19-6-4-15;2*3-2(4,5)1(6)7/h1-7,16H,8-14H2;2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeySIOFAJZQNOMBBN-XMHBETNISA-N
XLogP4.07
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127021511) is (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3COC[C@]3(COCc3ccncc3)C2)c1.
What is the InChIKey of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SIOFAJZQNOMBBN-XMHBETNISA-N. The full InChI is InChI=1S/C18H22N2O2S.2C2HF3O2/c1-2-17(23-7-1)9-20-8-16-11-22-14-18(16,12-20)13-21-10-15-3-5-19-6-4-15;2*3-2(4,5)1(6)7/h1-7,16H,8-14H2;2*(H,6,7)/t16-,18-;;/m1../s1.
What are the key properties of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).