5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid

C19H18F2N6O3 — CID 54429967

About 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 54429967) has the molecular formula C19H18F2N6O3 and a molecular weight of 416.39 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 54429967
• Molecular Formula: C19H18F2N6O3
• Molecular Weight: 416.39 g/mol
• Exact Mass: 416.14
• IUPAC Name: 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
• SMILES: Nc1c(F)c(N2CC[C@@H](c3cn[nH]n3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
• InChI: InChI=1S/C19H18F2N6O3/c20-13-15(22)12-16(27(9-1-2-9)7-10(18(12)28)19(29)30)14(21)17(13)26-4-3-8(6-26)11-5-23-25-24-11/h5,7-9H,1-4,6,22H2,(H,29,30)(H,23,24,25)/t8-/m1/s1
• InChIKey: WGUCZXGGEPMYAX-MRVPVSSYSA-N
• XLogP: 2.01
• TPSA: 130.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.39
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid (CID 54429967) is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid is Nc1c(F)c(N2CC[C@@H](c3cn[nH]n3)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-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is WGUCZXGGEPMYAX-MRVPVSSYSA-N. The full InChI is InChI=1S/C19H18F2N6O3/c20-13-15(22)12-16(27(9-1-2-9)7-10(18(12)28)19(29)30)14(21)17(13)26-4-3-8(6-26)11-5-23-25-24-11/h5,7-9H,1-4,6,22H2,(H,29,30)(H,23,24,25)/t8-/m1/s1.

What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 416.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 54429967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).