ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid

C21H20F5N5O5 — CID 139367722

IUPACethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(-c2ncc(F)cc2F)c2nc(NCC(C)N)ccc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F2N5O3.C2HF3O2/c1-3-29-19(28)13-9-26(18-14(21)6-11(20)8-24-18)17-12(16(13)27)4-5-15(25-17)23-7-10(2)22;3-2(4,5)1(6)7/h4-6,8-10H,3,7,22H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyAHPCUAUESYYXSJ-UHFFFAOYSA-N
MW517.41 g/mol
LogP2.63
Rot. Bonds6

About ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 139367722) has the molecular formula C21H20F5N5O5 and a molecular weight of 517.41 g/mol. Its IUPAC name is ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID139367722
Molecular FormulaC21H20F5N5O5
Molecular Weight517.41 g/mol
Exact Mass517.14
IUPAC Nameethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(-c2ncc(F)cc2F)c2nc(NCC(C)N)ccc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F2N5O3.C2HF3O2/c1-3-29-19(28)13-9-26(18-14(21)6-11(20)8-24-18)17-12(16(13)27)4-5-15(25-17)23-7-10(2)22;3-2(4,5)1(6)7/h4-6,8-10H,3,7,22H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyAHPCUAUESYYXSJ-UHFFFAOYSA-N
XLogP2.63
TPSA149.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 7-chloro-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 134181833
ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 167895985
1-(3,5-difluoro-2-pyridinyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 139367758
1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 134181772
7-chloro-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 134181342
ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 10669529
1-(3,5-difluoro-2-pyridinyl)-7-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-N-(1,1,1,4,4,4-hexafluorobutan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 163992922
1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 139367766
7-(3,3-difluoropiperidin-1-yl)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 134181892
1-(3,5-difluoro-2-pyridinyl)-N-[(2S)-1-fluoropropan-2-yl]-7-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 155236427
1-(3,5-difluoro-2-pyridinyl)-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[(4R)-4-hydroxy-2-oxocyclopentyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 148690995
ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562602

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 139367722) is ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cn(-c2ncc(F)cc2F)c2nc(NCC(C)N)ccc2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is AHPCUAUESYYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3.C2HF3O2/c1-3-29-19(28)13-9-26(18-14(21)6-11(20)8-24-18)17-12(16(13)27)4-5-15(25-17)23-7-10(2)22;3-2(4,5)1(6)7/h4-6,8-10H,3,7,22H2,1-2H3,(H,23,25);(H,6,7).
What are the key properties of ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 517.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-aminopropylamino)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139367722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).