4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C24H28F6N2O6S — CID 155824097

IUPAC4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COCC23CCCOC2CCN(Cc2ccsc2)C3)ccn1
InChIInChI=1S/C20H26N2O2S.2C2HF3O2/c1-6-20(16-23-13-17-2-7-21-8-3-17)15-22(9-4-19(20)24-10-1)12-18-5-11-25-14-18;2*3-2(4,5)1(6)7/h2-3,5,7-8,11,14,19H,1,4,6,9-10,12-13,15-16H2;2*(H,6,7)
InChIKeyFFMCFGVVDSCURE-UHFFFAOYSA-N
MW586.55 g/mol
LogP5.00
Rot. Bonds6

About 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824097) has the molecular formula C24H28F6N2O6S and a molecular weight of 586.55 g/mol. Its IUPAC name is 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824097
Molecular FormulaC24H28F6N2O6S
Molecular Weight586.55 g/mol
Exact Mass586.16
IUPAC Name4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COCC23CCCOC2CCN(Cc2ccsc2)C3)ccn1
InChIInChI=1S/C20H26N2O2S.2C2HF3O2/c1-6-20(16-23-13-17-2-7-21-8-3-17)15-22(9-4-19(20)24-10-1)12-18-5-11-25-14-18;2*3-2(4,5)1(6)7/h2-3,5,7-8,11,14,19H,1,4,6,9-10,12-13,15-16H2;2*(H,6,7)
InChIKeyFFMCFGVVDSCURE-UHFFFAOYSA-N
XLogP5.00
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[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 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155824097) is 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[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.c1cc(COCC23CCCOC2CCN(Cc2ccsc2)C3)ccn1.
What is the InChIKey of 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FFMCFGVVDSCURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.2C2HF3O2/c1-6-20(16-23-13-17-2-7-21-8-3-17)15-22(9-4-19(20)24-10-1)12-18-5-11-25-14-18;2*3-2(4,5)1(6)7/h2-3,5,7-8,11,14,19H,1,4,6,9-10,12-13,15-16H2;2*(H,6,7).
What are the key properties of 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).