6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid

C27H23F4N3O4 — CID 138591741

About 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid

6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid (PubChem CID 138591741) has the molecular formula C27H23F4N3O4 and a molecular weight of 529.49 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid
• PubChem CID: 138591741
• Molecular Formula: C27H23F4N3O4
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.16
• IUPAC Name: 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid
• SMILES: O=C(O)c1cnc(N2CCC3(C=C(c4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)C3)CC2)c(F)c1
• InChI: InChI=1S/C27H23F4N3O4/c28-19-11-16(25(35)36)14-32-24(19)34-9-7-26(8-10-34)12-17(13-26)21-22(33-38-23(21)15-5-6-15)18-3-1-2-4-20(18)37-27(29,30)31/h1-4,11-12,14-15H,5-10,13H2,(H,35,36)
• InChIKey: MJLCYGLEBHWUTA-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid?

The IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid (CID 138591741) is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid?

The canonical SMILES for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCC3(C=C(c4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)C3)CC2)c(F)c1.

What is the InChIKey of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid?

The InChIKey is MJLCYGLEBHWUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O4/c28-19-11-16(25(35)36)14-32-24(19)34-9-7-26(8-10-34)12-17(13-26)21-22(33-38-23(21)15-5-6-15)18-3-1-2-4-20(18)37-27(29,30)31/h1-4,11-12,14-15H,5-10,13H2,(H,35,36).

What are the key properties of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid?

6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 529.49 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 138591741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).