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

C21H22FN3O2 — CID 121247598

IUPAC4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2C[C@@H]3CN(CCc4ccc(O)c(F)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C21H22FN3O2/c22-21-20(26)6-3-17(24-21)7-8-25-12-15-9-19(10-16(15)13-25)27-18-4-1-14(11-23)2-5-18/h1-6,15-16,19,26H,7-10,12-13H2/t15-,16+,19?
InChIKeyHAYYPZDZXMBDPS-MCPYQZEQSA-N
MW367.42 g/mol
LogP3.13
Rot. Bonds5

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

4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile (PubChem CID 121247598) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
PubChem CID121247598
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2C[C@@H]3CN(CCc4ccc(O)c(F)n4)C[C@@H]3C2)cc1
InChIInChI=1S/C21H22FN3O2/c22-21-20(26)6-3-17(24-21)7-8-25-12-15-9-19(10-16(15)13-25)27-18-4-1-14(11-23)2-5-18/h1-6,15-16,19,26H,7-10,12-13H2/t15-,16+,19?
InChIKeyHAYYPZDZXMBDPS-MCPYQZEQSA-N
XLogP3.13
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.13
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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Related Compounds

4-[[(3aS,6aR)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
CID 134454569
4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
CID 134454531
3-(4-cyanophenoxy)azetidine-1-sulfonyl fluoride
CID 154880570
6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile
CID 145052407
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
4-(3-methoxycyclobutyl)oxybenzonitrile
CID 169088074
2-[(3aS,6aR)-5-(4-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-6-methoxy-2-pyridinyl)ethanone
CID 121247594
4-(oxetan-3-yloxy)benzonitrile
CID 56604390
4-[[3-(4-cyanophenoxy)azetidine-1-carbonyl]amino]butanoic acid
CID 122022820
4-(3-propan-2-ylcyclobutyl)oxybenzonitrile
CID 118071296
4-[1-(1,5-dimethylpyrrole-2-carbonyl)azetidin-3-yl]oxybenzonitrile
CID 86792894
(3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134454712

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile?
The IUPAC name of 4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile (CID 121247598) is 4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile is N#Cc1ccc(OC2C[C@@H]3CN(CCc4ccc(O)c(F)n4)C[C@@H]3C2)cc1.
What is the InChIKey of 4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile?
The InChIKey is HAYYPZDZXMBDPS-MCPYQZEQSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-21-20(26)6-3-17(24-21)7-8-25-12-15-9-19(10-16(15)13-25)27-18-4-1-14(11-23)2-5-18/h1-6,15-16,19,26H,7-10,12-13H2/t15-,16+,19?.
What are the key properties of 4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile?
4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile has a molecular weight of 367.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile is sourced from PubChem (CID 121247598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).