1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone

C19H20FN3O3 — CID 131682100

IUPAC1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone
SMILESO=C(Cc1ccc(F)cn1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H20FN3O3/c20-13-6-7-14(22-11-13)10-18(24)23-12-16(19-15(23)4-3-9-25-19)26-17-5-1-2-8-21-17/h1-2,5-8,11,15-16,19H,3-4,9-10,12H2/t15-,16+,19+/m1/s1
InChIKeyKTDQIGUZYNFBKX-GJYPPUQNSA-N
MW357.38 g/mol
LogP2.00
Rot. Bonds4

About 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone

1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 131682100) has the molecular formula C19H20FN3O3 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone
PubChem CID131682100
Molecular FormulaC19H20FN3O3
Molecular Weight357.38 g/mol
Exact Mass357.15
IUPAC Name1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone
SMILESO=C(Cc1ccc(F)cn1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H20FN3O3/c20-13-6-7-14(22-11-13)10-18(24)23-12-16(19-15(23)4-3-9-25-19)26-17-5-1-2-8-21-17/h1-2,5-8,11,15-16,19H,3-4,9-10,12H2/t15-,16+,19+/m1/s1
InChIKeyKTDQIGUZYNFBKX-GJYPPUQNSA-N
XLogP2.00
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 133140409
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 97366360
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 133137659
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone
CID 97366372
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97388347
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837256
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155842065
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylthiophen-2-yl)methanone
CID 133140938
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827334
1-[(4aS,7R,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-fluoro-2-pyridinyl)ethanone
CID 131683806
(3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133136608
[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155863241

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone (CID 131682100) is 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone is O=C(Cc1ccc(F)cn1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
The InChIKey is KTDQIGUZYNFBKX-GJYPPUQNSA-N. The full InChI is InChI=1S/C19H20FN3O3/c20-13-6-7-14(22-11-13)10-18(24)23-12-16(19-15(23)4-3-9-25-19)26-17-5-1-2-8-21-17/h1-2,5-8,11,15-16,19H,3-4,9-10,12H2/t15-,16+,19+/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 357.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 131682100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).