7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid

C20H17F3N4O2 — CID 51358243

IUPAC7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid
SMILESC=C1C(C(=O)O)=CN(c2ccc(F)cc2F)c2nc(N3CCC(N)C3)c(F)cc21
InChIInChI=1S/C20H17F3N4O2/c1-10-13-7-16(23)19(26-5-4-12(24)8-26)25-18(13)27(9-14(10)20(28)29)17-3-2-11(21)6-15(17)22/h2-3,6-7,9,12H,1,4-5,8,24H2,(H,28,29)
InChIKeyXXFJNPYYEKUROY-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.17
Rot. Bonds3

About 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid

7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid (PubChem CID 51358243) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid
PubChem CID51358243
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid
SMILESC=C1C(C(=O)O)=CN(c2ccc(F)cc2F)c2nc(N3CCC(N)C3)c(F)cc21
InChIInChI=1S/C20H17F3N4O2/c1-10-13-7-16(23)19(26-5-4-12(24)8-26)25-18(13)27(9-14(10)20(28)29)17-3-2-11(21)6-15(17)22/h2-3,6-7,9,12H,1,4-5,8,24H2,(H,28,29)
InChIKeyXXFJNPYYEKUROY-UHFFFAOYSA-N
XLogP3.17
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3-aminopyrrolidin-1-yl)-1-ethyl-6-fluoro-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 151497032
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-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid
CID 76965883
7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1H-1,8-naphthyridine-3-carboxylic acid
CID 10017205
4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide
CID 154799240
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-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70285331
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
2-(4-aminopiperidin-1-yl)-5-fluorobenzamide
CID 55232289
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
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

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid (CID 51358243) is 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid is C=C1C(C(=O)O)=CN(c2ccc(F)cc2F)c2nc(N3CCC(N)C3)c(F)cc21.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is XXFJNPYYEKUROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-10-13-7-16(23)19(26-5-4-12(24)8-26)25-18(13)27(9-14(10)20(28)29)17-3-2-11(21)6-15(17)22/h2-3,6-7,9,12H,1,4-5,8,24H2,(H,28,29).
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid?
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 402.38 g/mol, XLogP of 3.17, 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-(2,4-difluorophenyl)-6-fluoro-4-methylidene-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 51358243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).