1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

C25H26F3N3O3 — CID 19046050

About 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 19046050) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 19046050
• Molecular Formula: C25H26F3N3O3
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: CCNC(C)C1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
• InChI: InChI=1S/C25H26F3N3O3/c1-4-29-14(3)15-7-8-30(11-15)21-10-20-22(13(2)23(21)28)24(32)17(25(33)34)12-31(20)19-6-5-16(26)9-18(19)27/h5-6,9-10,12,14-15,29H,4,7-8,11H2,1-3H3,(H,33,34)
• InChIKey: LCEUFHOEKXTMFW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (CID 19046050) is 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is CCNC(C)C1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.

What is the InChIKey of 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LCEUFHOEKXTMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-4-29-14(3)15-7-8-30(11-15)21-10-20-22(13(2)23(21)28)24(32)17(25(33)34)12-31(20)19-6-5-16(26)9-18(19)27/h5-6,9-10,12,14-15,29H,4,7-8,11H2,1-3H3,(H,33,34).

What are the key properties of 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?

1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 473.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19046050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).