[(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

C21H23F3N2O6 — CID 127023342

IUPAC[(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
SMILESCc1ccc(C(=O)N2C[C@@H](OCc3cccnc3)[C@H]3OCCC[C@@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O4.C2HF3O2/c1-13-6-7-16(25-13)19(22)21-11-17(18-15(21)5-3-9-23-18)24-12-14-4-2-8-20-10-14;3-2(4,5)1(6)7/h2,4,6-8,10,15,17-18H,3,5,9,11-12H2,1H3;(H,6,7)/t15-,17+,18-;/m0./s1
InChIKeyFROALFPPVKWBJF-KLWZODLKSA-N
MW456.42 g/mol
LogP3.21
Rot. Bonds4

About [(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

[(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 (PubChem CID 127023342) has the molecular formula C21H23F3N2O6 and a molecular weight of 456.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID127023342
Molecular FormulaC21H23F3N2O6
Molecular Weight456.42 g/mol
Exact Mass456.15
IUPAC Name[(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
SMILESCc1ccc(C(=O)N2C[C@@H](OCc3cccnc3)[C@H]3OCCC[C@@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O4.C2HF3O2/c1-13-6-7-16(25-13)19(22)21-11-17(18-15(21)5-3-9-23-18)24-12-14-4-2-8-20-10-14;3-2(4,5)1(6)7/h2,4,6-8,10,15,17-18H,3,5,9,11-12H2,1H3;(H,6,7)/t15-,17+,18-;/m0./s1
InChIKeyFROALFPPVKWBJF-KLWZODLKSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 97365553
(3R,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848632
(3R,3aS,7aS)-1-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155846561
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155828131
(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155854262
[(3R,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155860527
[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155840136
(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835033
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171672662
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848717
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155853781
(4aS,7S,7aR)-4-ethylsulfonyl-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155824185

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(=O)N2C[C@@H](OCc3cccnc3)[C@H]3OCCC[C@@H]32)o1.O=C(O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is FROALFPPVKWBJF-KLWZODLKSA-N. The full InChI is InChI=1S/C19H22N2O4.C2HF3O2/c1-13-6-7-16(25-13)19(22)21-11-17(18-15(21)5-3-9-23-18)24-12-14-4-2-8-20-10-14;3-2(4,5)1(6)7/h2,4,6-8,10,15,17-18H,3,5,9,11-12H2,1H3;(H,6,7)/t15-,17+,18-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 456.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 127023342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).