6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile

C24H21FN2O3S — CID 70273625

IUPAC6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile
SMILESCC=C(CC)Oc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C24H21FN2O3S/c1-4-20(5-2)30-24-18(15-26)14-22(16-8-12-21(13-9-16)31(3,28)29)23(27-24)17-6-10-19(25)11-7-17/h4,6-14H,5H2,1-3H3
InChIKeyTURKLLIBMOMDSG-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.52
Rot. Bonds6

About 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile

6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile (PubChem CID 70273625) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile
PubChem CID70273625
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile
SMILESCC=C(CC)Oc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C24H21FN2O3S/c1-4-20(5-2)30-24-18(15-26)14-22(16-8-12-21(13-9-16)31(3,28)29)23(27-24)17-6-10-19(25)11-7-17/h4,6-14H,5H2,1-3H3
InChIKeyTURKLLIBMOMDSG-UHFFFAOYSA-N
XLogP5.52
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 143049750
2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 10296372
6-(4-ethylphenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 70271927
4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethoxy)-3-pyridinyl]benzenesulfonamide
CID 70273806
1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 54320050
6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile
CID 67688654
4-[2-(4-bromophenyl)-5-cyano-6-methoxy-3-pyridinyl]benzenesulfonamide
CID 70273429
5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid
CID 54169082
[2-butoxy-6-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol
CID 70273669
2-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one
CID 142646708
2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine
CID 45267733
4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile
CID 10117090

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile?
The IUPAC name of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile (CID 70273625) is 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile?
The canonical SMILES for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile is CC=C(CC)Oc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N.
What is the InChIKey of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile?
The InChIKey is TURKLLIBMOMDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-4-20(5-2)30-24-18(15-26)14-22(16-8-12-21(13-9-16)31(3,28)29)23(27-24)17-6-10-19(25)11-7-17/h4,6-14H,5H2,1-3H3.
What are the key properties of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile?
6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile is sourced from PubChem (CID 70273625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).