2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid

C18H13F3N4O4 — CID 155051446

IUPAC2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(=O)c(C(N)=O)cn(-c3c(F)cc(F)cc3F)c2n1
InChIInChI=1S/C18H13F3N4O4/c1-24(7-14(26)27)13-3-2-9-16(28)10(17(22)29)6-25(18(9)23-13)15-11(20)4-8(19)5-12(15)21/h2-6H,7H2,1H3,(H2,22,29)(H,26,27)
InChIKeyOTFLVGULIARFNW-UHFFFAOYSA-N
MW406.32 g/mol
LogP1.42
Rot. Bonds5

About 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid

2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid (PubChem CID 155051446) has the molecular formula C18H13F3N4O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid
PubChem CID155051446
Molecular FormulaC18H13F3N4O4
Molecular Weight406.32 g/mol
Exact Mass406.09
IUPAC Name2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(=O)c(C(N)=O)cn(-c3c(F)cc(F)cc3F)c2n1
InChIInChI=1S/C18H13F3N4O4/c1-24(7-14(26)27)13-3-2-9-16(28)10(17(22)29)6-25(18(9)23-13)15-11(20)4-8(19)5-12(15)21/h2-6H,7H2,1H3,(H2,22,29)(H,26,27)
InChIKeyOTFLVGULIARFNW-UHFFFAOYSA-N
XLogP1.42
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid
CID 135354967
7-[4,4-bis(hydroxymethyl)piperidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 155051431
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-[2-hydroxyethyl(methyl)amino]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 135354923
7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 145203131
7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134360094
6-fluoro-4-oxo-7-piperazin-1-yl-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134359952
7-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxylic acid
CID 135354990
7-(diethylamino)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57113967
N-tert-butyl-7-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 145203114
7-(dimethylamino)-6-fluoro-4-oxo-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134346909
7-(dimethylamino)-6-fluoro-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134346855
6-fluoro-7-[methyl(trifluoromethyl)amino]-4-oxo-N-(4,4,4-trifluoro-2-methylbutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 139446118

Frequently Asked Questions

What is the IUPAC name of 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid (CID 155051446) is 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ccc2c(=O)c(C(N)=O)cn(-c3c(F)cc(F)cc3F)c2n1.
What is the InChIKey of 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid?
The InChIKey is OTFLVGULIARFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4/c1-24(7-14(26)27)13-3-2-9-16(28)10(17(22)29)6-25(18(9)23-13)15-11(20)4-8(19)5-12(15)21/h2-6H,7H2,1H3,(H2,22,29)(H,26,27).
What are the key properties of 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid?
2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid has a molecular weight of 406.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 155051446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).