3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid

C22H18F3N7O6S — CID 67288651

About 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid

3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid (PubChem CID 67288651) has the molecular formula C22H18F3N7O6S and a molecular weight of 565.49 g/mol. Its IUPAC name is 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid
• PubChem CID: 67288651
• Molecular Formula: C22H18F3N7O6S
• Molecular Weight: 565.49 g/mol
• Exact Mass: 565.10
• IUPAC Name: 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2OCCC(=O)O)cn1
• InChI: InChI=1S/C22H18F3N7O6S/c1-2-26-20(35)30-15-6-12(19-29-14(9-39-19)22(23,24)25)13(8-27-15)11-5-10(17-31-32-21(36)38-17)7-28-18(11)37-4-3-16(33)34/h5-9H,2-4H2,1H3,(H,32,36)(H,33,34)(H2,26,27,30,35)
• InChIKey: UIQJCKJBQMXAQY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 185.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid?

The IUPAC name of 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid (CID 67288651) is 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid.

What is the SMILES notation for 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid?

The canonical SMILES for 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2OCCC(=O)O)cn1.

What is the InChIKey of 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid?

The InChIKey is UIQJCKJBQMXAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O6S/c1-2-26-20(35)30-15-6-12(19-29-14(9-39-19)22(23,24)25)13(8-27-15)11-5-10(17-31-32-21(36)38-17)7-28-18(11)37-4-3-16(33)34/h5-9H,2-4H2,1H3,(H,32,36)(H,33,34)(H2,26,27,30,35).

What are the key properties of 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid?

3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid has a molecular weight of 565.49 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 67288651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).