(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

C23H19FN5O+ — CID 7417965

IUPAC(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
SMILESN#CC(=C=N)C1=N[C@](O)(C2CC2)[C@@H]([n+]2ccccc2)[C@H](c2ccccc2F)[C@@H]1C#N
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/h1-7,10-11,16,18,20,22,25,30H,8-9H2/q+1/t18-,20+,22-,23-/m0/s1
InChIKeyBUKYXGFGVKIQHE-NKRSRWBGSA-N
MW400.44 g/mol
LogP2.83
Rot. Bonds4

About (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

(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 (PubChem CID 7417965) has the molecular formula C23H19FN5O+ and a molecular weight of 400.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7417965
Molecular FormulaC23H19FN5O+
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name(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
SMILESN#CC(=C=N)C1=N[C@](O)(C2CC2)[C@@H]([n+]2ccccc2)[C@H](c2ccccc2F)[C@@H]1C#N
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/h1-7,10-11,16,18,20,22,25,30H,8-9H2/q+1/t18-,20+,22-,23-/m0/s1
InChIKeyBUKYXGFGVKIQHE-NKRSRWBGSA-N
XLogP2.83
TPSA107.90 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 ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-(2-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 22621516
(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
(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)-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
6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanylidene-4,5-dihydro-3H-pyridine-3-carboxamide
CID 75843431
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
CID 7784172
2-(2,3-dihydro-1H-inden-1-yl)-6-fluorophenol
CID 173126795
(4R)-2-amino-4-(2-chlorophenyl)-6-(1-cyano-2-iminoethenyl)-3,4-dihydropyridine-3,5-dicarbonitrile
CID 7336478
2-[(2S)-azetidin-2-yl]-6-fluorophenol
CID 55278704

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC(=C=N)C1=N[C@](O)(C2CC2)[C@@H]([n+]2ccccc2)[C@H](c2ccccc2F)[C@@H]1C#N.
What is the InChIKey of (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?
The InChIKey is BUKYXGFGVKIQHE-NKRSRWBGSA-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/h1-7,10-11,16,18,20,22,25,30H,8-9H2/q+1/t18-,20+,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7417965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).