5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile

C23H21FN4O — CID 68712994

IUPAC5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(C=Cc3ccc(F)cc3)c2)[nH]c1N1CCCC(O)C1
InChIInChI=1S/C23H21FN4O/c24-19-6-3-16(4-7-19)5-8-20-12-17(9-10-26-20)22-13-18(14-25)23(27-22)28-11-1-2-21(29)15-28/h3-10,12-13,21,27,29H,1-2,11,15H2
InChIKeySGSHUCXTXAHHIN-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.22
Rot. Bonds4

About 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile

5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile (PubChem CID 68712994) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile
PubChem CID68712994
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(C=Cc3ccc(F)cc3)c2)[nH]c1N1CCCC(O)C1
InChIInChI=1S/C23H21FN4O/c24-19-6-3-16(4-7-19)5-8-20-12-17(9-10-26-20)22-13-18(14-25)23(27-22)28-11-1-2-21(29)15-28/h3-10,12-13,21,27,29H,1-2,11,15H2
InChIKeySGSHUCXTXAHHIN-UHFFFAOYSA-N
XLogP4.22
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile (CID 68712994) is 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile is N#Cc1cc(-c2ccnc(C=Cc3ccc(F)cc3)c2)[nH]c1N1CCCC(O)C1.
What is the InChIKey of 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile?
The InChIKey is SGSHUCXTXAHHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c24-19-6-3-16(4-7-19)5-8-20-12-17(9-10-26-20)22-13-18(14-25)23(27-22)28-11-1-2-21(29)15-28/h3-10,12-13,21,27,29H,1-2,11,15H2.
What are the key properties of 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile?
5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(3-hydroxypiperidin-1-yl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 68712994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).