6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid

C31H27F3N4O4 — CID 142582343

About 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid

6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid (PubChem CID 142582343) has the molecular formula C31H27F3N4O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid
• PubChem CID: 142582343
• Molecular Formula: C31H27F3N4O4
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.20
• IUPAC Name: 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid
• SMILES: CCOc1cc(C(=O)O)nc2ccc(N3CC4C(/C=C/c5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4C3)cc12
• InChI: InChI=1S/C31H27F3N4O4/c1-2-41-26-13-25(30(39)40)36-24-10-7-17(12-21(24)26)38-14-22-18(23(22)15-38)8-9-19-27(37-42-28(19)16-5-6-16)20-4-3-11-35-29(20)31(32,33)34/h3-4,7-13,16,18,22-23H,2,5-6,14-15H2,1H3,(H,39,40)/b9-8+
• InChIKey: SGFVHDCTFXOCCI-CMDGGOBGSA-N
• XLogP: 6.67
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid?

The IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid (CID 142582343) is 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid?

The canonical SMILES for 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid is CCOc1cc(C(=O)O)nc2ccc(N3CC4C(/C=C/c5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4C3)cc12.

What is the InChIKey of 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid?

The InChIKey is SGFVHDCTFXOCCI-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H27F3N4O4/c1-2-41-26-13-25(30(39)40)36-24-10-7-17(12-21(24)26)38-14-22-18(23(22)15-38)8-9-19-27(37-42-28(19)16-5-6-16)20-4-3-11-35-29(20)31(32,33)34/h3-4,7-13,16,18,22-23H,2,5-6,14-15H2,1H3,(H,39,40)/b9-8+.

What are the key properties of 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid?

6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid has a molecular weight of 576.58 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-ethoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 142582343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).