[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

C22H28F4N2O5 — CID 155866841

IUPAC[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
SMILESO=C(N1CCC2OCCCC2(COCc2ccncc2)C1)C1(F)CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O3.C2HF3O2/c21-20(7-1-8-20)18(24)23-11-5-17-19(14-23,6-2-12-26-17)15-25-13-16-3-9-22-10-4-16;3-2(4,5)1(6)7/h3-4,9-10,17H,1-2,5-8,11-15H2;(H,6,7)
InChIKeyYKTPBAJHMPDBNQ-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.52
Rot. Bonds5

About [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

[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 (PubChem CID 155866841) has the molecular formula C22H28F4N2O5 and a molecular weight of 476.47 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]-(1-fluorocyclobutyl)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]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155866841
Molecular FormulaC22H28F4N2O5
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Name[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
SMILESO=C(N1CCC2OCCCC2(COCc2ccncc2)C1)C1(F)CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O3.C2HF3O2/c21-20(7-1-8-20)18(24)23-11-5-17-19(14-23,6-2-12-26-17)15-25-13-16-3-9-22-10-4-16;3-2(4,5)1(6)7/h3-4,9-10,17H,1-2,5-8,11-15H2;(H,6,7)
InChIKeyYKTPBAJHMPDBNQ-UHFFFAOYSA-N
XLogP3.52
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

[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
[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
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
[(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-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 131658311
(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
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
(4aS,8aR)-6-(cyclopropylmethyl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364138
1-[(4aR,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopropylethanone
CID 97364069
[4a-(cyclopentylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 134078473
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
CID 127022100

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]-(1-fluorocyclobutyl)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]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid (CID 155866841) is [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.
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]-(1-fluorocyclobutyl)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]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid is O=C(N1CCC2OCCCC2(COCc2ccncc2)C1)C1(F)CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is YKTPBAJHMPDBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3.C2HF3O2/c21-20(7-1-8-20)18(24)23-11-5-17-19(14-23,6-2-12-26-17)15-25-13-16-3-9-22-10-4-16;3-2(4,5)1(6)7/h3-4,9-10,17H,1-2,5-8,11-15H2;(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]-(1-fluorocyclobutyl)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]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 476.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).