2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile

C21H17FN5O+ — CID 74556696

IUPAC2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
SMILESCC1(O)NC(C(C#N)C#N)=C(C#N)C(c2ccc(F)cc2)C1[n+]1ccccc1
InChIInChI=1S/C21H17FN5O/c1-21(28)20(27-9-3-2-4-10-27)18(14-5-7-16(22)8-6-14)17(13-25)19(26-21)15(11-23)12-24/h2-10,15,18,20,26,28H,1H3/q+1
InChIKeyMWVACCRGKLUJSJ-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.19
Rot. Bonds3

About 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile

2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile (PubChem CID 74556696) has the molecular formula C21H17FN5O+ and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile.

Molecular Properties

Compound Name2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
PubChem CID74556696
Molecular FormulaC21H17FN5O+
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
SMILESCC1(O)NC(C(C#N)C#N)=C(C#N)C(c2ccc(F)cc2)C1[n+]1ccccc1
InChIInChI=1S/C21H17FN5O/c1-21(28)20(27-9-3-2-4-10-27)18(14-5-7-16(22)8-6-14)17(13-25)19(26-21)15(11-23)12-24/h2-10,15,18,20,26,28H,1H3/q+1
InChIKeyMWVACCRGKLUJSJ-UHFFFAOYSA-N
XLogP2.19
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The IUPAC name of 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile (CID 74556696) is 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile.
What is the SMILES notation for 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The canonical SMILES for 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile is CC1(O)NC(C(C#N)C#N)=C(C#N)C(c2ccc(F)cc2)C1[n+]1ccccc1.
What is the InChIKey of 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The InChIKey is MWVACCRGKLUJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN5O/c1-21(28)20(27-9-3-2-4-10-27)18(14-5-7-16(22)8-6-14)17(13-25)19(26-21)15(11-23)12-24/h2-10,15,18,20,26,28H,1H3/q+1.
What are the key properties of 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile has a molecular weight of 374.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile is sourced from PubChem (CID 74556696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).