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

C23H19FN5O+ — CID 126456676

IUPAC2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
SMILESN#CC1=C(C(C#N)C#N)NC(O)(C2CC2)C([n+]2ccccc2)C1c1ccccc1F
InChIInChI=1S/C23H19FN5O/c24-19-7-3-2-6-17(19)20-18(14-27)21(15(12-25)13-26)28-23(30,16-8-9-16)22(20)29-10-4-1-5-11-29/h1-7,10-11,15-16,20,22,28,30H,8-9H2/q+1
InChIKeyOVPHBENDMUEGLM-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.58
Rot. Bonds4

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

2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile (PubChem CID 126456676) has the molecular formula C23H19FN5O+ and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile.

Molecular Properties

Compound Name2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
PubChem CID126456676
Molecular FormulaC23H19FN5O+
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
SMILESN#CC1=C(C(C#N)C#N)NC(O)(C2CC2)C([n+]2ccccc2)C1c1ccccc1F
InChIInChI=1S/C23H19FN5O/c24-19-7-3-2-6-17(19)20-18(14-27)21(15(12-25)13-26)28-23(30,16-8-9-16)22(20)29-10-4-1-5-11-29/h1-7,10-11,15-16,20,22,28,30H,8-9H2/q+1
InChIKeyOVPHBENDMUEGLM-UHFFFAOYSA-N
XLogP2.58
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.58
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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Related Compounds

[2-cyano-2-[(2S,3S,4R)-5-cyano-2-cyclopropyl-2-hydroxy-4-(2-methoxyphenyl)-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 98155539
(2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1043525
(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176523752
4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176539886
(3S,4S,5S,6S)-2-(1-cyano-2-iminoethenyl)-6-cyclopropyl-4-(2-fluorophenyl)-6-hydroxy-5-pyridin-1-ium-1-yl-4,5-dihydro-3H-pyridine-3-carbonitrile
CID 7417965
(2R,3S,4R)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 99720935
(2S,3S,4S)-4-(4-bromophenyl)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98143194
(2S,3S,4R)-4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1243407
[2-[(2R,3R,4R)-4-(4-bromophenyl)-5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridin-6-yl]-2-cyanoethenylidene]azanide
CID 99975099
5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate
CID 3366540
(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98614124
(2R,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 28958742

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The IUPAC name of 2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile (CID 126456676) is 2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile.
What is the SMILES notation for 2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The canonical SMILES for 2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile is N#CC1=C(C(C#N)C#N)NC(O)(C2CC2)C([n+]2ccccc2)C1c1ccccc1F.
What is the InChIKey of 2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The InChIKey is OVPHBENDMUEGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN5O/c24-19-7-3-2-6-17(19)20-18(14-27)21(15(12-25)13-26)28-23(30,16-8-9-16)22(20)29-10-4-1-5-11-29/h1-7,10-11,15-16,20,22,28,30H,8-9H2/q+1.
What are the key properties of 2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile has a molecular weight of 400.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile is sourced from PubChem (CID 126456676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).