1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

C21H23F4N3O3 — CID 67872440

IUPAC1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCNCC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1
InChIInChI=1S/C21H23F4N3O3/c1-26-6-4-11-5-7-27(9-11)18-15(22)8-13-17(16(18)21(23,24)25)28(12-2-3-12)10-14(19(13)29)20(30)31/h8,10-12,26H,2-7,9H2,1H3,(H,30,31)/t11-/m1/s1
InChIKeyUXDRWWZZYAPXHQ-LLVKDONJSA-N
MW441.43 g/mol
LogP3.63
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 67872440) has the molecular formula C21H23F4N3O3 and a molecular weight of 441.43 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID67872440
Molecular FormulaC21H23F4N3O3
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC Name1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCNCC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1
InChIInChI=1S/C21H23F4N3O3/c1-26-6-4-11-5-7-27(9-11)18-15(22)8-13-17(16(18)21(23,24)25)28(12-2-3-12)10-14(19(13)29)20(30)31/h8,10-12,26H,2-7,9H2,1H3,(H,30,31)/t11-/m1/s1
InChIKeyUXDRWWZZYAPXHQ-LLVKDONJSA-N
XLogP3.63
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 57288556
7-[3-[2-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 15231290
1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 11797495
1-cyclopropyl-6-fluoro-7-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11749619
7-[3-[[acetyl(ethyl)amino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15622515
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
CID 10690991
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-8-propylquinoline-3-carboxylic acid
CID 143890855
1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 21220369
1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22154683

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 67872440) is 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is CNCC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is UXDRWWZZYAPXHQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H23F4N3O3/c1-26-6-4-11-5-7-27(9-11)18-15(22)8-13-17(16(18)21(23,24)25)28(12-2-3-12)10-14(19(13)29)20(30)31/h8,10-12,26H,2-7,9H2,1H3,(H,30,31)/t11-/m1/s1.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 441.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 67872440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).