2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol

C29H30FN5O3S — CID 143752758

About 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol

2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol (PubChem CID 143752758) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol
• PubChem CID: 143752758
• Molecular Formula: C29H30FN5O3S
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.21
• IUPAC Name: 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol
• SMILES: CC.Cc1ccc(-c2c(C#N)c(N)nc(SCc3nc(-c4ccccc4F)oc3C)c2C#N)cc1.OCCO
• InChI: InChI=1S/C25H18FN5OS.C2H6O2.C2H6/c1-14-7-9-16(10-8-14)22-18(11-27)23(29)31-25(19(22)12-28)33-13-21-15(2)32-24(30-21)17-5-3-4-6-20(17)26;3-1-2-4;1-2/h3-10H,13H2,1-2H3,(H2,29,31);3-4H,1-2H2;1-2H3
• InChIKey: YCMLWSMKPBPDEZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 152.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol?

The IUPAC name of 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol (CID 143752758) is 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol.

What is the SMILES notation for 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol?

The canonical SMILES for 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol is CC.Cc1ccc(-c2c(C#N)c(N)nc(SCc3nc(-c4ccccc4F)oc3C)c2C#N)cc1.OCCO.

What is the InChIKey of 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol?

The InChIKey is YCMLWSMKPBPDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5OS.C2H6O2.C2H6/c1-14-7-9-16(10-8-14)22-18(11-27)23(29)31-25(19(22)12-28)33-13-21-15(2)32-24(30-21)17-5-3-4-6-20(17)26;3-1-2-4;1-2/h3-10H,13H2,1-2H3,(H2,29,31);3-4H,1-2H2;1-2H3.

What are the key properties of 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol?

2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol has a molecular weight of 547.66 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile;ethane;ethane-1,2-diol is sourced from PubChem (CID 143752758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).