4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile

C21H22FN3O3 — CID 145052196

IUPAC4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC(OC2CC3CN(CC(=O)c4ccc(O)c(F)n4)C[C@H]3C2)C=C1
InChIInChI=1S/C21H22FN3O3/c22-21-19(26)6-5-18(24-21)20(27)12-25-10-14-7-17(8-15(14)11-25)28-16-3-1-13(9-23)2-4-16/h1-3,5-6,14-17,26H,4,7-8,10-12H2/t14-,15?,16?,17?/m1/s1
InChIKeyCXTHKJAGYXUHPC-UKBSLWIUSA-N
MW383.42 g/mol
LogP2.61
Rot. Bonds5

About 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile

4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 145052196) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID145052196
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC(OC2CC3CN(CC(=O)c4ccc(O)c(F)n4)C[C@H]3C2)C=C1
InChIInChI=1S/C21H22FN3O3/c22-21-19(26)6-5-18(24-21)20(27)12-25-10-14-7-17(8-15(14)11-25)28-16-3-1-13(9-23)2-4-16/h1-3,5-6,14-17,26H,4,7-8,10-12H2/t14-,15?,16?,17?/m1/s1
InChIKeyCXTHKJAGYXUHPC-UKBSLWIUSA-N
XLogP2.61
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile (CID 145052196) is 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CCC(OC2CC3CN(CC(=O)c4ccc(O)c(F)n4)C[C@H]3C2)C=C1.
What is the InChIKey of 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is CXTHKJAGYXUHPC-UKBSLWIUSA-N. The full InChI is InChI=1S/C21H22FN3O3/c22-21-19(26)6-5-18(24-21)20(27)12-25-10-14-7-17(8-15(14)11-25)28-16-3-1-13(9-23)2-4-16/h1-3,5-6,14-17,26H,4,7-8,10-12H2/t14-,15?,16?,17?/m1/s1.
What are the key properties of 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile?
4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 383.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 145052196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).