(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

C24H21FN3OS+ — CID 1243407

IUPAC(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
SMILESCc1ccc([C@@]2(O)NC(S)=C(C#N)[C@@H](c3ccc(F)cc3)[C@@H]2[n+]2ccccc2)cc1
InChIInChI=1S/C24H20FN3OS/c1-16-5-9-18(10-6-16)24(29)22(28-13-3-2-4-14-28)21(20(15-26)23(30)27-24)17-7-11-19(25)12-8-17/h2-14,21-22,27,29H,1H3/p+1/t21-,22+,24+/m1/s1
InChIKeyQSVFLFXYXNCOOC-GPXNEJASSA-O
MW418.52 g/mol
LogP3.86
Rot. Bonds3

About (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

(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 (PubChem CID 1243407) has the molecular formula C24H21FN3OS+ and a molecular weight of 418.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1243407
Molecular FormulaC24H21FN3OS+
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name(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
SMILESCc1ccc([C@@]2(O)NC(S)=C(C#N)[C@@H](c3ccc(F)cc3)[C@@H]2[n+]2ccccc2)cc1
InChIInChI=1S/C24H20FN3OS/c1-16-5-9-18(10-6-16)24(29)22(28-13-3-2-4-14-28)21(20(15-26)23(30)27-24)17-7-11-19(25)12-8-17/h2-14,21-22,27,29H,1H3/p+1/t21-,22+,24+/m1/s1
InChIKeyQSVFLFXYXNCOOC-GPXNEJASSA-O
XLogP3.86
TPSA59.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6553303
(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
2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3532795
(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
(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
(3R,4S)-4-(4-fluorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110959
4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 5088195
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088701
4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088194
(3R,4S)-4-(4-chlorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110961
(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-2-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 99721259
2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride
CID 52997562

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@@]2(O)NC(S)=C(C#N)[C@@H](c3ccc(F)cc3)[C@@H]2[n+]2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is QSVFLFXYXNCOOC-GPXNEJASSA-O. The full InChI is InChI=1S/C24H20FN3OS/c1-16-5-9-18(10-6-16)24(29)22(28-13-3-2-4-14-28)21(20(15-26)23(30)27-24)17-7-11-19(25)12-8-17/h2-14,21-22,27,29H,1H3/p+1/t21-,22+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.52 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1243407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).