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

C19H22FN3O3 — CID 134450620

IUPAC6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol
SMILESOc1ccc(C(O)CN2C[C@H]3CC(Oc4ccc(F)nc4)C[C@H]3C2)nc1
InChIInChI=1S/C19H22FN3O3/c20-19-4-2-15(8-22-19)26-16-5-12-9-23(10-13(12)6-16)11-18(25)17-3-1-14(24)7-21-17/h1-4,7-8,12-13,16,18,24-25H,5-6,9-11H2/t12-,13+,16?,18?
InChIKeyNYBCGZRZLZVFGV-RXORNSNFSA-N
MW359.40 g/mol
LogP2.14
Rot. Bonds5

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

6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol (PubChem CID 134450620) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol.

Molecular Properties

Compound Name6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol
PubChem CID134450620
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol
SMILESOc1ccc(C(O)CN2C[C@H]3CC(Oc4ccc(F)nc4)C[C@H]3C2)nc1
InChIInChI=1S/C19H22FN3O3/c20-19-4-2-15(8-22-19)26-16-5-12-9-23(10-13(12)6-16)11-18(25)17-3-1-14(24)7-21-17/h1-4,7-8,12-13,16,18,24-25H,5-6,9-11H2/t12-,13+,16?,18?
InChIKeyNYBCGZRZLZVFGV-RXORNSNFSA-N
XLogP2.14
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol?
The IUPAC name of 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol (CID 134450620) is 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol.
What is the SMILES notation for 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol?
The canonical SMILES for 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol is Oc1ccc(C(O)CN2C[C@H]3CC(Oc4ccc(F)nc4)C[C@H]3C2)nc1.
What is the InChIKey of 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol?
The InChIKey is NYBCGZRZLZVFGV-RXORNSNFSA-N. The full InChI is InChI=1S/C19H22FN3O3/c20-19-4-2-15(8-22-19)26-16-5-12-9-23(10-13(12)6-16)11-18(25)17-3-1-14(24)7-21-17/h1-4,7-8,12-13,16,18,24-25H,5-6,9-11H2/t12-,13+,16?,18?.
What are the key properties of 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol?
6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol has a molecular weight of 359.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol is sourced from PubChem (CID 134450620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).