6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C33H28F2N4O4 — CID 22671463

About 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 22671463) has the molecular formula C33H28F2N4O4 and a molecular weight of 582.61 g/mol. Its IUPAC name is 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 22671463
• Molecular Formula: C33H28F2N4O4
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.21
• IUPAC Name: 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(=O)Nc1ccc(-c2ccc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)O)cn3Cc2c(F)cccc2F)nc1
• InChI: InChI=1S/C33H28F2N4O4/c1-20(40)37-22-11-13-29(36-15-22)23-12-14-30-31(24(23)17-38(2)16-21-7-4-3-5-8-21)32(41)26(33(42)43)19-39(30)18-25-27(34)9-6-10-28(25)35/h3-15,19H,16-18H2,1-2H3,(H,37,40)(H,42,43)
• InChIKey: VZIOTYUJEXXRDA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 22671463) is 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is CC(=O)Nc1ccc(-c2ccc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)O)cn3Cc2c(F)cccc2F)nc1.

What is the InChIKey of 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VZIOTYUJEXXRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O4/c1-20(40)37-22-11-13-29(36-15-22)23-12-14-30-31(24(23)17-38(2)16-21-7-4-3-5-8-21)32(41)26(33(42)43)19-39(30)18-25-27(34)9-6-10-28(25)35/h3-15,19H,16-18H2,1-2H3,(H,37,40)(H,42,43).

What are the key properties of 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?

6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 582.61 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22671463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).