[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C19H20F3N3O6 — CID 155826427

IUPAC[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CC[C@@H](Oc2ccccn2)[C@H]2OCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O4.C2HF3O2/c1-11-15(23-10-19-11)17(21)20-8-5-13(16-12(20)6-9-22-16)24-14-4-2-3-7-18-14;3-2(4,5)1(6)7/h2-4,7,10,12-13,16H,5-6,8-9H2,1H3;(H,6,7)/t12-,13+,16-;/m0./s1
InChIKeyZQCZAYNKYKUGLG-IOKUUTPKSA-N
MW443.38 g/mol
LogP2.46
Rot. Bonds3

About [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155826427) has the molecular formula C19H20F3N3O6 and a molecular weight of 443.38 g/mol. Its IUPAC name is [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155826427
Molecular FormulaC19H20F3N3O6
Molecular Weight443.38 g/mol
Exact Mass443.13
IUPAC Name[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CC[C@@H](Oc2ccccn2)[C@H]2OCC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O4.C2HF3O2/c1-11-15(23-10-19-11)17(21)20-8-5-13(16-12(20)6-9-22-16)24-14-4-2-3-7-18-14;3-2(4,5)1(6)7/h2-4,7,10,12-13,16H,5-6,8-9H2,1H3;(H,6,7)/t12-,13+,16-;/m0./s1
InChIKeyZQCZAYNKYKUGLG-IOKUUTPKSA-N
XLogP2.46
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

US11365192, Example 76-1
CID 142526533
[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021601
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021910
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022158
[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023342
[(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023901
[4-[(3-Fluoro-2-pyridinyl)oxy]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 128118867
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155824096
[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824159
[(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824252
(4-methyl-1,3-oxazol-5-yl)-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824385
(3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155824758

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 155826427) is [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ncoc1C(=O)N1CC[C@@H](Oc2ccccn2)[C@H]2OCC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZQCZAYNKYKUGLG-IOKUUTPKSA-N. The full InChI is InChI=1S/C17H19N3O4.C2HF3O2/c1-11-15(23-10-19-11)17(21)20-8-5-13(16-12(20)6-9-22-16)24-14-4-2-3-7-18-14;3-2(4,5)1(6)7/h2-4,7,10,12-13,16H,5-6,8-9H2,1H3;(H,6,7)/t12-,13+,16-;/m0./s1.
What are the key properties of [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 443.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).