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 4237667

IUPAC4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(C2(O)NC(S)=C(C#N)C(c3ccc(F)cc3)C2[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
InChIKeyQSVFLFXYXNCOOC-UHFFFAOYSA-O
MW418.52 g/mol
LogP3.86
Rot. Bonds3

About 4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

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 4237667) has the molecular formula C24H21FN3OS+ and a molecular weight of 418.52 g/mol. Its IUPAC name is 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 Name4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID4237667
Molecular FormulaC24H21FN3OS+
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(C2(O)NC(S)=C(C#N)C(c3ccc(F)cc3)C2[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
InChIKeyQSVFLFXYXNCOOC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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(C2(O)NC(S)=C(C#N)C(c3ccc(F)cc3)C2[n+]2ccccc2)cc1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
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 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 4237667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).