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

C32H26F5N3O4 — CID 138591817

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

6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (PubChem CID 138591817) has the molecular formula C32H26F5N3O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• PubChem CID: 138591817
• Molecular Formula: C32H26F5N3O4
• Molecular Weight: 611.57 g/mol
• Exact Mass: 611.18
• IUPAC Name: 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(OC(F)F)c2cc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)ccc2n1
• InChI: InChI=1S/C32H26F5N3O4/c33-30(34)43-25-14-24(29(41)42)38-23-8-7-19(13-21(23)25)40-11-9-31(10-12-40)15-18(16-31)26-27(39-44-28(26)17-5-6-17)20-3-1-2-4-22(20)32(35,36)37/h1-4,7-8,13-15,17,30H,5-6,9-12,16H2,(H,41,42)
• InChIKey: SLFHKAYGYSSRIL-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	8.16
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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (CID 138591817) is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

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

The canonical SMILES for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is O=C(O)c1cc(OC(F)F)c2cc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)ccc2n1.

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

The InChIKey is SLFHKAYGYSSRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F5N3O4/c33-30(34)43-25-14-24(29(41)42)38-23-8-7-19(13-21(23)25)40-11-9-31(10-12-40)15-18(16-31)26-27(39-44-28(26)17-5-6-17)20-3-1-2-4-22(20)32(35,36)37/h1-4,7-8,13-15,17,30H,5-6,9-12,16H2,(H,41,42).

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

6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid has a molecular weight of 611.57 g/mol, XLogP of 8.16, 7 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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 138591817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).