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

C23H22F3N3O3 — CID 54251230

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

1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 54251230) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 54251230
• Molecular Formula: C23H22F3N3O3
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CN[C@H](C)[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
• InChI: InChI=1S/C23H22F3N3O3/c1-12(27-2)13-5-6-28(10-13)21-9-20-15(8-18(21)26)22(30)16(23(31)32)11-29(20)19-4-3-14(24)7-17(19)25/h3-4,7-9,11-13,27H,5-6,10H2,1-2H3,(H,31,32)/t12-,13-/m1/s1
• InChIKey: QWWYPKVEQJKOHQ-CHWSQXEVSA-N
• XLogP: 3.54
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 54251230) is 1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CN[C@H](C)[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.

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

The InChIKey is QWWYPKVEQJKOHQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-12(27-2)13-5-6-28(10-13)21-9-20-15(8-18(21)26)22(30)16(23(31)32)11-29(20)19-4-3-14(24)7-17(19)25/h3-4,7-9,11-13,27H,5-6,10H2,1-2H3,(H,31,32)/t12-,13-/m1/s1.

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

1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 445.44 g/mol, XLogP of 3.54, 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)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54251230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).