[(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

C20H20F4N2O6 — CID 155824252

IUPAC[(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
SMILESCc1ccc(C(=O)N2C[C@H](Oc3ncccc3F)[C@H]3OCCC[C@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN2O4.C2HF3O2/c1-11-6-7-14(24-11)18(22)21-10-15(16-13(21)5-3-9-23-16)25-17-12(19)4-2-8-20-17;3-2(4,5)1(6)7/h2,4,6-8,13,15-16H,3,5,9-10H2,1H3;(H,6,7)/t13-,15+,16+;/m1./s1
InChIKeyOBDAZBZMTCTZHJ-KHUAAREISA-N
MW460.38 g/mol
LogP3.21
Rot. Bonds3

About [(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

[(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 (PubChem CID 155824252) has the molecular formula C20H20F4N2O6 and a molecular weight of 460.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155824252
Molecular FormulaC20H20F4N2O6
Molecular Weight460.38 g/mol
Exact Mass460.13
IUPAC Name[(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
SMILESCc1ccc(C(=O)N2C[C@H](Oc3ncccc3F)[C@H]3OCCC[C@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN2O4.C2HF3O2/c1-11-6-7-14(24-11)18(22)21-10-15(16-13(21)5-3-9-23-16)25-17-12(19)4-2-8-20-17;3-2(4,5)1(6)7/h2,4,6-8,13,15-16H,3,5,9-10H2,1H3;(H,6,7)/t13-,15+,16+;/m1./s1
InChIKeyOBDAZBZMTCTZHJ-KHUAAREISA-N
XLogP3.21
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
CID 97366255
(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
CID 97366382
[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 97369126
[(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
CID 97380717
[(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
CID 97380801
[(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
CID 97387812
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(furan-2-yl)methanone
CID 97419792
[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 97460508
(4aR,7aR)-6-(5-methylfuran-2-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508858
[(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
CID 97950281
(5-Methylfuran-2-yl)-[3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 118745490
Furan-2-yl-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 56643234

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(=O)N2C[C@H](Oc3ncccc3F)[C@H]3OCCC[C@H]32)o1.O=C(O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is OBDAZBZMTCTZHJ-KHUAAREISA-N. The full InChI is InChI=1S/C18H19FN2O4.C2HF3O2/c1-11-6-7-14(24-11)18(22)21-10-15(16-13(21)5-3-9-23-16)25-17-12(19)4-2-8-20-17;3-2(4,5)1(6)7/h2,4,6-8,13,15-16H,3,5,9-10H2,1H3;(H,6,7)/t13-,15+,16+;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 460.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155824252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).