7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

C25H23F4N3O3 — CID 15231290

About 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 15231290) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
• PubChem CID: 15231290
• Molecular Formula: C25H23F4N3O3
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.17
• IUPAC Name: 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
• SMILES: NCc1ccccc1C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1
• InChI: InChI=1S/C25H23F4N3O3/c26-19-9-17-21(32(15-5-6-15)12-18(23(17)33)24(34)35)20(25(27,28)29)22(19)31-8-7-14(11-31)16-4-2-1-3-13(16)10-30/h1-4,9,12,14-15H,5-8,10-11,30H2,(H,34,35)
• InChIKey: XVIGEDUNIFQOSI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 15231290) is 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is NCc1ccccc1C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1.

What is the InChIKey of 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?

The InChIKey is XVIGEDUNIFQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c26-19-9-17-21(32(15-5-6-15)12-18(23(17)33)24(34)35)20(25(27,28)29)22(19)31-8-7-14(11-31)16-4-2-1-3-13(16)10-30/h1-4,9,12,14-15H,5-8,10-11,30H2,(H,34,35).

What are the key properties of 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?

7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 489.47 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 15231290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).