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

C23H18FN5O — CID 5059230

IUPAC[2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESN#CC(=C=[N-])C1=C(C#N)C(c2ccccc2F)C([n+]2ccccc2)C(O)(C2CC2)N1
InChIInChI=1S/C23H18FN5O/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/h1-7,10-11,16,20,22,28,30H,8-9H2
InChIKeyDBMPXHGIQYCLJL-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.61
Rot. Bonds4

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

[2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (PubChem CID 5059230) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.

Molecular Properties

Compound Name[2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
PubChem CID5059230
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name[2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESN#CC(=C=[N-])C1=C(C#N)C(c2ccccc2F)C([n+]2ccccc2)C(O)(C2CC2)N1
InChIInChI=1S/C23H18FN5O/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/h1-7,10-11,16,20,22,28,30H,8-9H2
InChIKeyDBMPXHGIQYCLJL-UHFFFAOYSA-N
XLogP2.61
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide with MolForge

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Related Compounds

(5R)-2-(4-cyano-2-pyridyl)-4,4-bis(4-fluorophenyl)-5-hydroxymethyl-2-imidazoline
CID 10178465
[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 5022456
[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 3276373
3-Cyano-6-cyclopropyl-6-hydroxy-5-(3-methylpyridinium-1-yl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydropyridine-2-thiolate
CID 3366540
2-cyclopropyl-2-hydroxy-6-mercapto-3-(3-methyl-1-pyridin-1-iumyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3366541
4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3979193
4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4237667
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
2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3542836
4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4457201
2'-Cyclopropyl-6'-(dicyanomethyl)-2'-hydroxy-2-methyl-4'-(p-nitrophenyl)-1',2',3',4'-tetrahydro[1,3'-bipyridyl]-1-ium-5'-carbonitrile
CID 5201866
(4S,6R)-6-hydroxy-6-methyl-5-(2-methylpyridyl)-4-(3-pyridyl)-2-sulfanyl-1,4,5, 6-tetrahydropyridine-3-carbonitrile
CID 20106910

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The IUPAC name of [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (CID 5059230) is [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.
What is the SMILES notation for [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The canonical SMILES for [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is N#CC(=C=[N-])C1=C(C#N)C(c2ccccc2F)C([n+]2ccccc2)C(O)(C2CC2)N1.
What is the InChIKey of [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The InChIKey is DBMPXHGIQYCLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/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/h1-7,10-11,16,20,22,28,30H,8-9H2.
What are the key properties of [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
[2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide has a molecular weight of 399.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is sourced from PubChem (CID 5059230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).