(3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

C21H24F2N2O2 — CID 163632810

IUPAC(3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESOc1ccc(CCN2C[C@@H]3CC(O)(Cc4ccc(F)cc4F)C[C@@H]3C2)nc1
InChIInChI=1S/C21H24F2N2O2/c22-17-2-1-14(20(23)7-17)8-21(27)9-15-12-25(13-16(15)10-21)6-5-18-3-4-19(26)11-24-18/h1-4,7,11,15-16,26-27H,5-6,8-10,12-13H2/t15-,16+,21?
InChIKeyHXOTXWYXUDLOFE-GWTOYCKXSA-N
MW374.43 g/mol
LogP2.92
Rot. Bonds5

About (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

(3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 163632810) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID163632810
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Name(3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESOc1ccc(CCN2C[C@@H]3CC(O)(Cc4ccc(F)cc4F)C[C@@H]3C2)nc1
InChIInChI=1S/C21H24F2N2O2/c22-17-2-1-14(20(23)7-17)8-21(27)9-15-12-25(13-16(15)10-21)6-5-18-3-4-19(26)11-24-18/h1-4,7,11,15-16,26-27H,5-6,8-10,12-13H2/t15-,16+,21?
InChIKeyHXOTXWYXUDLOFE-GWTOYCKXSA-N
XLogP2.92
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 163632810) is (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is Oc1ccc(CCN2C[C@@H]3CC(O)(Cc4ccc(F)cc4F)C[C@@H]3C2)nc1.
What is the InChIKey of (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is HXOTXWYXUDLOFE-GWTOYCKXSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c22-17-2-1-14(20(23)7-17)8-21(27)9-15-12-25(13-16(15)10-21)6-5-18-3-4-19(26)11-24-18/h1-4,7,11,15-16,26-27H,5-6,8-10,12-13H2/t15-,16+,21?.
What are the key properties of (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 374.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2,4-difluorophenyl)methyl]-2-[2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 163632810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).