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

C21H16FN5O — CID 5285716

IUPAC[2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESC[C@]1(O)NC(C(=C=[N-])C#N)=C(C#N)[C@H](c2ccc(F)cc2)[C@H]1[n+]1ccccc1
InChIInChI=1S/C21H16FN5O/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/h2-10,18,20,26,28H,1H3/t18-,20+,21+/m0/s1
InChIKeyYOJAKELRJSHEPN-CEWLAPEOSA-N
MW373.39 g/mol
LogP2.22
Rot. Bonds3

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

[2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (PubChem CID 5285716) has the molecular formula C21H16FN5O and a molecular weight of 373.39 g/mol. Its IUPAC name is [2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.

Molecular Properties

Compound Name[2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
PubChem CID5285716
Molecular FormulaC21H16FN5O
Molecular Weight373.39 g/mol
Exact Mass373.13
IUPAC Name[2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESC[C@]1(O)NC(C(=C=[N-])C#N)=C(C#N)[C@H](c2ccc(F)cc2)[C@H]1[n+]1ccccc1
InChIInChI=1S/C21H16FN5O/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/h2-10,18,20,26,28H,1H3/t18-,20+,21+/m0/s1
InChIKeyYOJAKELRJSHEPN-CEWLAPEOSA-N
XLogP2.22
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.22
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-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The IUPAC name of [2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (CID 5285716) is [2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.
What is the SMILES notation for [2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The canonical SMILES for [2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is C[C@]1(O)NC(C(=C=[N-])C#N)=C(C#N)[C@H](c2ccc(F)cc2)[C@H]1[n+]1ccccc1.
What is the InChIKey of [2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The InChIKey is YOJAKELRJSHEPN-CEWLAPEOSA-N. The full InChI is InChI=1S/C21H16FN5O/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/h2-10,18,20,26,28H,1H3/t18-,20+,21+/m0/s1.
What are the key properties of [2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
[2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide has a molecular weight of 373.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is sourced from PubChem (CID 5285716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).