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

C22H24FN3O2 — CID 134454569

IUPAC4-[[(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
SMILESCC(CN1C[C@H]2CC(Oc3ccc(C#N)cc3)C[C@H]2C1)c1ccc(O)c(F)n1
InChIInChI=1S/C22H24FN3O2/c1-14(20-6-7-21(27)22(23)25-20)11-26-12-16-8-19(9-17(16)13-26)28-18-4-2-15(10-24)3-5-18/h2-7,14,16-17,19,27H,8-9,11-13H2,1H3/t14?,16-,17+,19?
InChIKeyXNVXBEJHNDPTNF-WPUGQYJPSA-N
MW381.45 g/mol
LogP3.69
Rot. Bonds5

About 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

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 (PubChem CID 134454569) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID134454569
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name4-[[(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
SMILESCC(CN1C[C@H]2CC(Oc3ccc(C#N)cc3)C[C@H]2C1)c1ccc(O)c(F)n1
InChIInChI=1S/C22H24FN3O2/c1-14(20-6-7-21(27)22(23)25-20)11-26-12-16-8-19(9-17(16)13-26)28-18-4-2-15(10-24)3-5-18/h2-7,14,16-17,19,27H,8-9,11-13H2,1H3/t14?,16-,17+,19?
InChIKeyXNVXBEJHNDPTNF-WPUGQYJPSA-N
XLogP3.69
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
CID 134454531
6-[1-[(3aR,6aS)-5-(2-fluoro-5-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 134454656
6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 134454729
(3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 138649829
4-(3-propan-2-ylcyclobutyl)oxybenzonitrile
CID 118071296
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
6-[1-[(3aS,6aR)-5-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 134454565
4-(3-methoxycyclobutyl)oxybenzonitrile
CID 169088074
3-(4-cyanophenoxy)azetidine-1-sulfonyl fluoride
CID 154880570
4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 118981739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CN1C[C@H]2CC(Oc3ccc(C#N)cc3)C[C@H]2C1)c1ccc(O)c(F)n1.
What is the InChIKey of 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?
The InChIKey is XNVXBEJHNDPTNF-WPUGQYJPSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-14(20-6-7-21(27)22(23)25-20)11-26-12-16-8-19(9-17(16)13-26)28-18-4-2-15(10-24)3-5-18/h2-7,14,16-17,19,27H,8-9,11-13H2,1H3/t14?,16-,17+,19?.
What are the key properties of 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?
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 has a molecular weight of 381.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134454569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).