1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid

C19H17F4N3O5 — CID 11797495

About 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 11797495) has the molecular formula C19H17F4N3O5 and a molecular weight of 443.35 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 11797495
• Molecular Formula: C19H17F4N3O5
• Molecular Weight: 443.35 g/mol
• Exact Mass: 443.11
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2c(O)c(N3CC[C@H](NC(=O)C(F)(F)F)C3)c(F)cc2c1=O
• InChI: InChI=1S/C19H17F4N3O5/c20-12-5-10-13(26(9-1-2-9)7-11(15(10)27)17(29)30)16(28)14(12)25-4-3-8(6-25)24-18(31)19(21,22)23/h5,7-9,28H,1-4,6H2,(H,24,31)(H,29,30)/t8-/m0/s1
• InChIKey: UEECBLUQZPCMGW-QMMMGPOBSA-N
• XLogP: 2.14
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.35
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid (CID 11797495) is 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(O)c(N3CC[C@H](NC(=O)C(F)(F)F)C3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is UEECBLUQZPCMGW-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H17F4N3O5/c20-12-5-10-13(26(9-1-2-9)7-11(15(10)27)17(29)30)16(28)14(12)25-4-3-8(6-25)24-18(31)19(21,22)23/h5,7-9,28H,1-4,6H2,(H,24,31)(H,29,30)/t8-/m0/s1.

What are the key properties of 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 443.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 11797495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).