2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

C24H24F3N3O3 — CID 23126668

IUPAC2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)ccc2c1c(=O)c(C(=O)O)c(N1CCC(C)(CCN)C1)n2-c1ccc(F)cc1F
InChIInChI=1S/C24H24F3N3O3/c1-13-15(26)4-6-18-19(13)21(31)20(23(32)33)22(29-10-8-24(2,12-29)7-9-28)30(18)17-5-3-14(25)11-16(17)27/h3-6,11H,7-10,12,28H2,1-2H3,(H,32,33)
InChIKeyURTPPNRTFNPVGI-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.98
Rot. Bonds5

About 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 23126668) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID23126668
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)ccc2c1c(=O)c(C(=O)O)c(N1CCC(C)(CCN)C1)n2-c1ccc(F)cc1F
InChIInChI=1S/C24H24F3N3O3/c1-13-15(26)4-6-18-19(13)21(31)20(23(32)33)22(29-10-8-24(2,12-29)7-9-28)30(18)17-5-3-14(25)11-16(17)27/h3-6,11H,7-10,12,28H2,1-2H3,(H,32,33)
InChIKeyURTPPNRTFNPVGI-UHFFFAOYSA-N
XLogP3.98
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-6,7-difluoro-3-hydroxy-5-methyl-4-oxoquinoline-2-carboxylic acid
CID 54726157
2-amino-3-fluoro-6-(4-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 83206772
2-amino-6-fluoro-5-methyl-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 175105488
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
2-[2-(4,4-dimethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63784618
1-[[1-(2,4-difluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-4-methylpyridin-2-one
CID 54673716
ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562602
[7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67835984
6-fluoro-1-(4-methylphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid
CID 19783730
1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 19024491
1-(2,4-difluorophenyl)-5,5-dimethylpiperazin-2-one
CID 66645688
[1-(3,5-difluoro-2-pyridinyl)-4-methylpiperidin-4-yl]methanamine
CID 107160431

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (CID 23126668) is 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(F)ccc2c1c(=O)c(C(=O)O)c(N1CCC(C)(CCN)C1)n2-c1ccc(F)cc1F.
What is the InChIKey of 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is URTPPNRTFNPVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-13-15(26)4-6-18-19(13)21(31)20(23(32)33)22(29-10-8-24(2,12-29)7-9-28)30(18)17-5-3-14(25)11-16(17)27/h3-6,11H,7-10,12,28H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 459.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)-3-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23126668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).