2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone

C20H20F2N2O3 — CID 121247383

IUPAC2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3cccnc3F)C[C@H]2C1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H20F2N2O3/c21-16-8-12(3-4-17(16)25)18(26)11-24-9-13-6-15(7-14(13)10-24)27-19-2-1-5-23-20(19)22/h1-5,8,13-15,25H,6-7,9-11H2/t13-,14+,15?
InChIKeyLXTIZBVRJZXQKZ-YIONKMFJSA-N
MW374.39 g/mol
LogP3.04
Rot. Bonds5

About 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone

2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone (PubChem CID 121247383) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone
PubChem CID121247383
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3cccnc3F)C[C@H]2C1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H20F2N2O3/c21-16-8-12(3-4-17(16)25)18(26)11-24-9-13-6-15(7-14(13)10-24)27-19-2-1-5-23-20(19)22/h1-5,8,13-15,25H,6-7,9-11H2/t13-,14+,15?
InChIKeyLXTIZBVRJZXQKZ-YIONKMFJSA-N
XLogP3.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone (CID 121247383) is 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone is O=C(CN1C[C@H]2CC(Oc3cccnc3F)C[C@H]2C1)c1ccc(O)c(F)c1.
What is the InChIKey of 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone?
The InChIKey is LXTIZBVRJZXQKZ-YIONKMFJSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-16-8-12(3-4-17(16)25)18(26)11-24-9-13-6-15(7-14(13)10-24)27-19-2-1-5-23-20(19)22/h1-5,8,13-15,25H,6-7,9-11H2/t13-,14+,15?.
What are the key properties of 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone?
2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone has a molecular weight of 374.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 121247383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).