5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C20H24F2N4O3 — CID 57288556

About 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 57288556) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 57288556
• Molecular Formula: C20H24F2N4O3
• Molecular Weight: 406.43 g/mol
• Exact Mass: 406.18
• IUPAC Name: 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CNCC[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
• InChI: InChI=1S/C20H24F2N4O3/c1-24-6-4-10-5-7-25(8-10)18-14(21)16(23)13-17(15(18)22)26(11-2-3-11)9-12(19(13)27)20(28)29/h9-11,24H,2-8,23H2,1H3,(H,28,29)/t10-/m0/s1
• InChIKey: CCVAZRNJBDAMPS-JTQLQIEISA-N
• XLogP: 2.33
• TPSA: 100.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.43
LogP ≤ 5	2.33
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-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 57288556) is 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CNCC[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.

What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CCVAZRNJBDAMPS-JTQLQIEISA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-24-6-4-10-5-7-25(8-10)18-14(21)16(23)13-17(15(18)22)26(11-2-3-11)9-12(19(13)27)20(28)29/h9-11,24H,2-8,23H2,1H3,(H,28,29)/t10-/m0/s1.

What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 406.43 g/mol, XLogP of 2.33, 6 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-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 57288556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).