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

C31H27F3N4O4 — CID 138591908

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

6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid (PubChem CID 138591908) has the molecular formula C31H27F3N4O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid
• PubChem CID: 138591908
• Molecular Formula: C31H27F3N4O4
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.20
• IUPAC Name: 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid
• SMILES: COc1cc(C(=O)O)nc2ccc(N3CCC4(C=C(c5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4)CC3)cc12
• InChI: InChI=1S/C31H27F3N4O4/c1-41-24-14-23(29(39)40)36-22-7-6-19(13-21(22)24)38-11-8-30(9-12-38)15-18(16-30)25-26(37-42-27(25)17-4-5-17)20-3-2-10-35-28(20)31(32,33)34/h2-3,6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1H3,(H,39,40)
• InChIKey: WCZQFYCWZSAXOG-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid (CID 138591908) is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid.

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

The canonical SMILES for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid is COc1cc(C(=O)O)nc2ccc(N3CCC4(C=C(c5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4)CC3)cc12.

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

The InChIKey is WCZQFYCWZSAXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O4/c1-41-24-14-23(29(39)40)36-22-7-6-19(13-21(22)24)38-11-8-30(9-12-38)15-18(16-30)25-26(37-42-27(25)17-4-5-17)20-3-2-10-35-28(20)31(32,33)34/h2-3,6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1H3,(H,39,40).

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

6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid has a molecular weight of 576.58 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 138591908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).