1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid

C23H19F3N4O3 — CID 45484666

IUPAC1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@H]1Cn2cc(-c3nc4c(cc3F)C(=O)C(C(=O)O)CN4c3ccc(F)cc3F)cc2CN1
InChIInChI=1S/C23H19F3N4O3/c1-11-8-29-9-12(4-14(29)7-27-11)20-18(26)6-15-21(31)16(23(32)33)10-30(22(15)28-20)19-3-2-13(24)5-17(19)25/h2-6,9,11,16,27H,7-8,10H2,1H3,(H,32,33)/t11-,16?/m0/s1
InChIKeyFXIYKYHKYQVVGE-CHPOKUKFSA-N
MW456.42 g/mol
LogP3.49
Rot. Bonds3

About 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid

1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid (PubChem CID 45484666) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
PubChem CID45484666
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@H]1Cn2cc(-c3nc4c(cc3F)C(=O)C(C(=O)O)CN4c3ccc(F)cc3F)cc2CN1
InChIInChI=1S/C23H19F3N4O3/c1-11-8-29-9-12(4-14(29)7-27-11)20-18(26)6-15-21(31)16(23(32)33)10-30(22(15)28-20)19-3-2-13(24)5-17(19)25/h2-6,9,11,16,27H,7-8,10H2,1H3,(H,32,33)/t11-,16?/m0/s1
InChIKeyFXIYKYHKYQVVGE-CHPOKUKFSA-N
XLogP3.49
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid (CID 45484666) is 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid is C[C@H]1Cn2cc(-c3nc4c(cc3F)C(=O)C(C(=O)O)CN4c3ccc(F)cc3F)cc2CN1.
What is the InChIKey of 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is FXIYKYHKYQVVGE-CHPOKUKFSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-11-8-29-9-12(4-14(29)7-27-11)20-18(26)6-15-21(31)16(23(32)33)10-30(22(15)28-20)19-3-2-13(24)5-17(19)25/h2-6,9,11,16,27H,7-8,10H2,1H3,(H,32,33)/t11-,16?/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid?
1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 456.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 45484666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).