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

C23H19FN3OS+ — CID 3979193

IUPAC4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(O)(c2ccccc2)C([n+]2ccccc2)C1c1ccccc1F
InChIInChI=1S/C23H18FN3OS/c24-19-12-6-5-11-17(19)20-18(15-25)22(29)26-23(28,16-9-3-1-4-10-16)21(20)27-13-7-2-8-14-27/h1-14,20-21,26,28H/p+1
InChIKeyUVPKDPIIAVZOOQ-UHFFFAOYSA-O
MW404.49 g/mol
LogP3.55
Rot. Bonds3

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

4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3979193) has the molecular formula C23H19FN3OS+ and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3979193
Molecular FormulaC23H19FN3OS+
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(O)(c2ccccc2)C([n+]2ccccc2)C1c1ccccc1F
InChIInChI=1S/C23H18FN3OS/c24-19-12-6-5-11-17(19)20-18(15-25)22(29)26-23(28,16-9-3-1-4-10-16)21(20)27-13-7-2-8-14-27/h1-14,20-21,26,28H/p+1
InChIKeyUVPKDPIIAVZOOQ-UHFFFAOYSA-O
XLogP3.55
TPSA59.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.55
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-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3979193) is 4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(S)NC(O)(c2ccccc2)C([n+]2ccccc2)C1c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is UVPKDPIIAVZOOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18FN3OS/c24-19-12-6-5-11-17(19)20-18(15-25)22(29)26-23(28,16-9-3-1-4-10-16)21(20)27-13-7-2-8-14-27/h1-14,20-21,26,28H/p+1.
What are the key properties of 4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 404.49 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3979193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).