7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C19H15F3N4O3 — CID 169447240

IUPAC7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES[2H]C1([2H])CC(N)C([2H])([2H])N1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/i4D2,7D2
InChIKeyWUWFMDMBOJLQIV-CTVJKLEYSA-N
MW408.37 g/mol
LogP2.04
Rot. Bonds3

About 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 169447240) has the molecular formula C19H15F3N4O3 and a molecular weight of 408.37 g/mol. Its IUPAC name is 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID169447240
Molecular FormulaC19H15F3N4O3
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES[2H]C1([2H])CC(N)C([2H])([2H])N1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/i4D2,7D2
InChIKeyWUWFMDMBOJLQIV-CTVJKLEYSA-N
XLogP2.04
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

7-[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 98079436
7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 87098565
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 139625044
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114
7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10252980
7-[(1R,5R,6S)-5-amino-3-azabicyclo[4.1.0]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67789146
7-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid
CID 76965883
bis(7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid);methanesulfonic acid
CID 173332414
1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl-1,8-naphthyridine-3-carboxylic acid
CID 163789812
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid
CID 67363668
7-[(1S,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70207350
7-[(1R,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2,2,4,4-tetradeuterio-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 71313063

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 169447240) is 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is [2H]C1([2H])CC(N)C([2H])([2H])N1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F.
What is the InChIKey of 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is WUWFMDMBOJLQIV-CTVJKLEYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/i4D2,7D2.
What are the key properties of 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 408.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-2,2,5,5-tetradeuteriopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 169447240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).