5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid

C21H19F5N4O4 — CID 139630487

About 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid (PubChem CID 139630487) has the molecular formula C21H19F5N4O4 and a molecular weight of 486.40 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid
• PubChem CID: 139630487
• Molecular Formula: C21H19F5N4O4
• Molecular Weight: 486.40 g/mol
• Exact Mass: 486.13
• IUPAC Name: 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid
• SMILES: Nc1c(F)c(N2CC(NC(=O)C(F)(F)F)C3(CC3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
• InChI: InChI=1S/C21H19F5N4O4/c22-12-14(27)11-15(30(8-1-2-8)5-9(17(11)31)18(32)33)13(23)16(12)29-6-10(20(7-29)3-4-20)28-19(34)21(24,25)26/h5,8,10H,1-4,6-7,27H2,(H,28,34)(H,32,33)
• InChIKey: CKHHJIKJBUIJJK-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 117.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid (CID 139630487) is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid is Nc1c(F)c(N2CC(NC(=O)C(F)(F)F)C3(CC3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.

What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid?

The InChIKey is CKHHJIKJBUIJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O4/c22-12-14(27)11-15(30(8-1-2-8)5-9(17(11)31)18(32)33)13(23)16(12)29-6-10(20(7-29)3-4-20)28-19(34)21(24,25)26/h5,8,10H,1-4,6-7,27H2,(H,28,34)(H,32,33).

What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid has a molecular weight of 486.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 139630487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).