7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid

C19H19F4N3O3 — CID 139782208

IUPAC7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESCc1c(F)c(N2CCC(N)C2)c(C(F)(F)F)c2c1c(=O)cc(C(=O)O)n2C1CC1
InChIInChI=1S/C19H19F4N3O3/c1-8-13-12(27)6-11(18(28)29)26(10-2-3-10)16(13)14(19(21,22)23)17(15(8)20)25-5-4-9(24)7-25/h6,9-10H,2-5,7,24H2,1H3,(H,28,29)
InChIKeyXUEBTVMXONJMAN-UHFFFAOYSA-N
MW413.37 g/mol
LogP3.04
Rot. Bonds3

About 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid

7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 139782208) has the molecular formula C19H19F4N3O3 and a molecular weight of 413.37 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid
PubChem CID139782208
Molecular FormulaC19H19F4N3O3
Molecular Weight413.37 g/mol
Exact Mass413.14
IUPAC Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESCc1c(F)c(N2CCC(N)C2)c(C(F)(F)F)c2c1c(=O)cc(C(=O)O)n2C1CC1
InChIInChI=1S/C19H19F4N3O3/c1-8-13-12(27)6-11(18(28)29)26(10-2-3-10)16(13)14(19(21,22)23)17(15(8)20)25-5-4-9(24)7-25/h6,9-10H,2-5,7,24H2,1H3,(H,28,29)
InChIKeyXUEBTVMXONJMAN-UHFFFAOYSA-N
XLogP3.04
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid with MolForge

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Related Compounds

7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydrazinyl-4-hydroxy-2-sulfanylidene-8-(trifluoromethyl)quinoline-3-carboxamide
CID 162576433
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
CID 54736229
7-(3-aminopyrrolidin-1-yl)-1-tert-butyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 23276747
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride
CID 67717452
7-(3-aminopyrrolidin-1-yl)-1-tert-butyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19992244
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896587
ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate
CID 59002982
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione
CID 22633032
1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione
CID 150042610
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 14962325
8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid
CID 54337576

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid (CID 139782208) is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid is Cc1c(F)c(N2CCC(N)C2)c(C(F)(F)F)c2c1c(=O)cc(C(=O)O)n2C1CC1.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid?
The InChIKey is XUEBTVMXONJMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O3/c1-8-13-12(27)6-11(18(28)29)26(10-2-3-10)16(13)14(19(21,22)23)17(15(8)20)25-5-4-9(24)7-25/h6,9-10H,2-5,7,24H2,1H3,(H,28,29).
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid?
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 413.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-8-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 139782208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).