7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

C27H22F4N4O4 — CID 134360118

About 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (PubChem CID 134360118) has the molecular formula C27H22F4N4O4 and a molecular weight of 542.49 g/mol. Its IUPAC name is 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 134360118
• Molecular Formula: C27H22F4N4O4
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.16
• IUPAC Name: 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O)c1ccccc1
• InChI: InChI=1S/C27H22F4N4O4/c1-13(14-5-3-2-4-6-14)32-27(39)17-10-35(23-18(29)7-15(28)8-19(23)30)25-16(24(17)38)9-20(31)26(33-25)34-11-21(36)22(37)12-34/h2-10,13,21-22,36-37H,11-12H2,1H3,(H,32,39)/t13-,21+,22+/m0/s1
• InChIKey: HTFJVHDDKRFOTK-KGRLDLLASA-N
• XLogP: 2.97
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (CID 134360118) is 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is C[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O)c1ccccc1.

What is the InChIKey of 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is HTFJVHDDKRFOTK-KGRLDLLASA-N. The full InChI is InChI=1S/C27H22F4N4O4/c1-13(14-5-3-2-4-6-14)32-27(39)17-10-35(23-18(29)7-15(28)8-19(23)30)25-16(24(17)38)9-20(31)26(33-25)34-11-21(36)22(37)12-34/h2-10,13,21-22,36-37H,11-12H2,1H3,(H,32,39)/t13-,21+,22+/m0/s1.

What are the key properties of 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 542.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 134360118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).