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

C23H26F6N2O6S — CID 155842967

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

(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842967) has the molecular formula C23H26F6N2O6S and a molecular weight of 572.52 g/mol. Its IUPAC name is (3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-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-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842967
• Molecular Formula: C23H26F6N2O6S
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.14
• IUPAC Name: (3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COC[C@@]23CCO[C@@H]2CCN(Cc2ccsc2)C3)c1
• InChI: InChI=1S/C19H24N2O2S.2C2HF3O2/c1-2-16(10-20-6-1)12-22-15-19-5-8-23-18(19)3-7-21(14-19)11-17-4-9-24-13-17;2*3-2(4,5)1(6)7/h1-2,4,6,9-10,13,18H,3,5,7-8,11-12,14-15H2;2*(H,6,7)/t18-,19+;;/m1../s1
• InChIKey: NYPSOUWIHMDSGB-QNCHGCKQSA-N
• XLogP: 4.61
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-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-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155842967) is (3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-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-ylmethoxymethyl)-5-(thiophen-3-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-ylmethoxymethyl)-5-(thiophen-3-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(COC[C@@]23CCO[C@@H]2CCN(Cc2ccsc2)C3)c1.

What is the InChIKey of (3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NYPSOUWIHMDSGB-QNCHGCKQSA-N. The full InChI is InChI=1S/C19H24N2O2S.2C2HF3O2/c1-2-16(10-20-6-1)12-22-15-19-5-8-23-18(19)3-7-21(14-19)11-17-4-9-24-13-17;2*3-2(4,5)1(6)7/h1-2,4,6,9-10,13,18H,3,5,7-8,11-12,14-15H2;2*(H,6,7)/t18-,19+;;/m1../s1.

What are the key properties of (3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.52 g/mol, XLogP of 4.61, 6 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-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).