[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid

C22H25F3N2O6 — CID 155834828

IUPAC[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CCC2OCCCC2(COCc2ccncc2)C1
InChIInChI=1S/C20H24N2O4.C2HF3O2/c23-19(17-3-1-11-25-17)22-10-6-18-20(14-22,7-2-12-26-18)15-24-13-16-4-8-21-9-5-16;3-2(4,5)1(6)7/h1,3-5,8-9,11,18H,2,6-7,10,12-15H2;(H,6,7)
InChIKeyGYAJYPZCPYAWBP-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.54
Rot. Bonds5

About [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid

[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155834828) has the molecular formula C22H25F3N2O6 and a molecular weight of 470.44 g/mol. Its IUPAC name is [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155834828
Molecular FormulaC22H25F3N2O6
Molecular Weight470.44 g/mol
Exact Mass470.17
IUPAC Name[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CCC2OCCCC2(COCc2ccncc2)C1
InChIInChI=1S/C20H24N2O4.C2HF3O2/c23-19(17-3-1-11-25-17)22-10-6-18-20(14-22,7-2-12-26-18)15-24-13-16-4-8-21-9-5-16;3-2(4,5)1(6)7/h1,3-5,8-9,11,18H,2,6-7,10,12-15H2;(H,6,7)
InChIKeyGYAJYPZCPYAWBP-UHFFFAOYSA-N
XLogP3.54
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97364132
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824857
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 155866841
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155866704
[(4aR,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379636
[(4aS,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97363960
2-[[6-(furan-2-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 131650789
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 131658311
2-[[(4aS,8aR)-6-(furan-2-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97379697
6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845053
1-[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97364144
(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697129

Frequently Asked Questions

What is the IUPAC name of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155834828) is [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccco1)N1CCC2OCCCC2(COCc2ccncc2)C1.
What is the InChIKey of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GYAJYPZCPYAWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4.C2HF3O2/c23-19(17-3-1-11-25-17)22-10-6-18-20(14-22,7-2-12-26-18)15-24-13-16-4-8-21-9-5-16;3-2(4,5)1(6)7/h1,3-5,8-9,11,18H,2,6-7,10,12-15H2;(H,6,7).
What are the key properties of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).