2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile

C22H13Cl2FN4O2S — CID 58739979

IUPAC2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc(F)c(Cl)cc3Cl)c2C#N)cc1
InChIInChI=1S/C22H13Cl2FN4O2S/c1-31-12-4-2-11(3-5-12)20-14(8-26)21(28)29-22(15(20)9-27)32-10-19(30)13-6-18(25)17(24)7-16(13)23/h2-7H,10H2,1H3,(H2,28,29)
InChIKeyAHMZWOLBAQMSTQ-UHFFFAOYSA-N
MW487.34 g/mol
LogP5.50
Rot. Bonds6

About 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739979) has the molecular formula C22H13Cl2FN4O2S and a molecular weight of 487.34 g/mol. Its IUPAC name is 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID58739979
Molecular FormulaC22H13Cl2FN4O2S
Molecular Weight487.34 g/mol
Exact Mass486.01
IUPAC Name2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc(F)c(Cl)cc3Cl)c2C#N)cc1
InChIInChI=1S/C22H13Cl2FN4O2S/c1-31-12-4-2-11(3-5-12)20-14(8-26)21(28)29-22(15(20)9-27)32-10-19(30)13-6-18(25)17(24)7-16(13)23/h2-7H,10H2,1H3,(H2,28,29)
InChIKeyAHMZWOLBAQMSTQ-UHFFFAOYSA-N
XLogP5.50
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (CID 58739979) is 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc(F)c(Cl)cc3Cl)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is AHMZWOLBAQMSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O2S/c1-31-12-4-2-11(3-5-12)20-14(8-26)21(28)29-22(15(20)9-27)32-10-19(30)13-6-18(25)17(24)7-16(13)23/h2-7H,10H2,1H3,(H2,28,29).
What are the key properties of 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 487.34 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).