1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H20F3N3O3 — CID 19805013

About 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 19805013) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 19805013
• Molecular Formula: C24H20F3N3O3
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.15
• IUPAC Name: 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: C#Cc1c(N2CCC(CNC)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12
• InChI: InChI=1S/C24H20F3N3O3/c1-3-15-21-16(9-19(27)22(15)29-7-6-13(11-29)10-28-2)23(31)17(24(32)33)12-30(21)20-5-4-14(25)8-18(20)26/h1,4-5,8-9,12-13,28H,6-7,10-11H2,2H3,(H,32,33)
• InChIKey: XXUAZJDGBNWHFA-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 19805013) is 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is C#Cc1c(N2CCC(CNC)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12.

What is the InChIKey of 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is XXUAZJDGBNWHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-3-15-21-16(9-19(27)22(15)29-7-6-13(11-29)10-28-2)23(31)17(24(32)33)12-30(21)20-5-4-14(25)8-18(20)26/h1,4-5,8-9,12-13,28H,6-7,10-11H2,2H3,(H,32,33).

What are the key properties of 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 455.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19805013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).