(2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C27H26FNO6S — CID 25102731

IUPAC(2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H26FNO6S/c1-17-4-11-21(12-5-17)36(32,33)29-23(19-8-15-24(34-2)25(16-19)35-3)14-13-22(27(30)31)26(29)18-6-9-20(28)10-7-18/h4-13,15-16,23,26H,14H2,1-3H3,(H,30,31)/t23-,26-/m0/s1
InChIKeyOMQYXIFYRVYNRE-OZXSUGGESA-N
MW511.57 g/mol
LogP5.04
Rot. Bonds7

About (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102731) has the molecular formula C27H26FNO6S and a molecular weight of 511.57 g/mol. Its IUPAC name is (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102731
Molecular FormulaC27H26FNO6S
Molecular Weight511.57 g/mol
Exact Mass511.15
IUPAC Name(2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H26FNO6S/c1-17-4-11-21(12-5-17)36(32,33)29-23(19-8-15-24(34-2)25(16-19)35-3)14-13-22(27(30)31)26(29)18-6-9-20(28)10-7-18/h4-13,15-16,23,26H,14H2,1-3H3,(H,30,31)/t23-,26-/m0/s1
InChIKeyOMQYXIFYRVYNRE-OZXSUGGESA-N
XLogP5.04
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102731) is (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is OMQYXIFYRVYNRE-OZXSUGGESA-N. The full InChI is InChI=1S/C27H26FNO6S/c1-17-4-11-21(12-5-17)36(32,33)29-23(19-8-15-24(34-2)25(16-19)35-3)14-13-22(27(30)31)26(29)18-6-9-20(28)10-7-18/h4-13,15-16,23,26H,14H2,1-3H3,(H,30,31)/t23-,26-/m0/s1.
What are the key properties of (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 511.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).