3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione

C17H11F3N6O4 — CID 155191914

About 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione

3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155191914) has the molecular formula C17H11F3N6O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
• PubChem CID: 155191914
• Molecular Formula: C17H11F3N6O4
• Molecular Weight: 420.31 g/mol
• Exact Mass: 420.08
• IUPAC Name: 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)cn2)c(NCc2cocn2)c1=O
• InChI: InChI=1S/C17H11F3N6O4/c18-17(19,20)16-25-15(26-30-16)8-1-2-9(21-3-8)4-22-11-12(14(28)13(11)27)23-5-10-6-29-7-24-10/h1-3,6-7,22-23H,4-5H2
• InChIKey: GZNFGAJAUUFDIQ-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 136.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.31
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione (CID 155191914) is 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)cn2)c(NCc2cocn2)c1=O.

What is the InChIKey of 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?

The InChIKey is GZNFGAJAUUFDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O4/c18-17(19,20)16-25-15(26-30-16)8-1-2-9(21-3-8)4-22-11-12(14(28)13(11)27)23-5-10-6-29-7-24-10/h1-3,6-7,22-23H,4-5H2.

What are the key properties of 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?

3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 420.31 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155191914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).