2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile

C29H23FN2O2S — CID 5235040

IUPAC2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)c3ccc(F)cc3)c2C#N)cc1
InChIInChI=1S/C29H23FN2O2S/c1-34-24-15-11-20(12-16-24)25-18-27(21-6-3-2-4-7-21)32-29(26(25)19-31)35-17-5-8-28(33)22-9-13-23(30)14-10-22/h2-4,6-7,9-16,18H,5,8,17H2,1H3
InChIKeyWYTDXXLCMSBAPG-UHFFFAOYSA-N
MW482.58 g/mol
LogP7.19
Rot. Bonds9

About 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile

2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile (PubChem CID 5235040) has the molecular formula C29H23FN2O2S and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
PubChem CID5235040
Molecular FormulaC29H23FN2O2S
Molecular Weight482.58 g/mol
Exact Mass482.15
IUPAC Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)c3ccc(F)cc3)c2C#N)cc1
InChIInChI=1S/C29H23FN2O2S/c1-34-24-15-11-20(12-16-24)25-18-27(21-6-3-2-4-7-21)32-29(26(25)19-31)35-17-5-8-28(33)22-9-13-23(30)14-10-22/h2-4,6-7,9-16,18H,5,8,17H2,1H3
InChIKeyWYTDXXLCMSBAPG-UHFFFAOYSA-N
XLogP7.19
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile (CID 5235040) is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)c3ccc(F)cc3)c2C#N)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile?
The InChIKey is WYTDXXLCMSBAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O2S/c1-34-24-15-11-20(12-16-24)25-18-27(21-6-3-2-4-7-21)32-29(26(25)19-31)35-17-5-8-28(33)22-9-13-23(30)14-10-22/h2-4,6-7,9-16,18H,5,8,17H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile?
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile has a molecular weight of 482.58 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 5235040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).