[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

C21H23F3N2O6 — CID 155824857

IUPAC[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
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CCC2OCCCC2(COc2ccccn2)C1
InChIInChI=1S/C19H22N2O4.C2HF3O2/c22-18(15-5-3-11-23-15)21-10-7-16-19(13-21,8-4-12-24-16)14-25-17-6-1-2-9-20-17;3-2(4,5)1(6)7/h1-3,5-6,9,11,16H,4,7-8,10,12-14H2;(H,6,7)
InChIKeyAPGIZLOFSZUEQU-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.40
Rot. Bonds4

About [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

[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 (PubChem CID 155824857) has the molecular formula C21H23F3N2O6 and a molecular weight of 456.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155824857
Molecular FormulaC21H23F3N2O6
Molecular Weight456.42 g/mol
Exact Mass456.15
IUPAC Name[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
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CCC2OCCCC2(COc2ccccn2)C1
InChIInChI=1S/C19H22N2O4.C2HF3O2/c22-18(15-5-3-11-23-15)21-10-7-16-19(13-21,8-4-12-24-16)14-25-17-6-1-2-9-20-17;3-2(4,5)1(6)7/h1-3,5-6,9,11,16H,4,7-8,10,12-14H2;(H,6,7)
InChIKeyAPGIZLOFSZUEQU-UHFFFAOYSA-N
XLogP3.40
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155845684
[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
[(4aR,8aR)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 97364320
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 131646690
[(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
(3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155853564
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 131657911
[(4aR,8aR)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97379810
1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one
CID 97364351
[(4aR,8aR)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97364305
[(4aS,8aR)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97364304
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(O)C(F)(F)F.O=C(c1ccco1)N1CCC2OCCCC2(COc2ccccn2)C1.
What is the InChIKey of [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?
The InChIKey is APGIZLOFSZUEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4.C2HF3O2/c22-18(15-5-3-11-23-15)21-10-7-16-19(13-21,8-4-12-24-16)14-25-17-6-1-2-9-20-17;3-2(4,5)1(6)7/h1-3,5-6,9,11,16H,4,7-8,10,12-14H2;(H,6,7).
What are the key properties of [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?
[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 has a molecular weight of 456.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155824857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).