1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide

C26H27F5N4O4 — CID 155051365

About 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide

1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide (PubChem CID 155051365) has the molecular formula C26H27F5N4O4 and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
• PubChem CID: 155051365
• Molecular Formula: C26H27F5N4O4
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.20
• IUPAC Name: 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
• SMILES: CC[C@@H](NC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3C(C)C(O)C(C)(C)C3O)ccc2c1=O)C(F)(F)F
• InChI: InChI=1S/C26H27F5N4O4/c1-5-18(26(29,30)31)32-23(38)15-11-34(17-8-6-13(27)10-16(17)28)22-14(20(15)36)7-9-19(33-22)35-12(2)21(37)25(3,4)24(35)39/h6-12,18,21,24,37,39H,5H2,1-4H3,(H,32,38)/t12?,18-,21?,24?/m1/s1
• InChIKey: OMWJEMGENSFLMM-KZVZHZPASA-N
• XLogP: 3.65
• 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	554.52
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide (CID 155051365) is 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide is CC[C@@H](NC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3C(C)C(O)C(C)(C)C3O)ccc2c1=O)C(F)(F)F.

What is the InChIKey of 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?

The InChIKey is OMWJEMGENSFLMM-KZVZHZPASA-N. The full InChI is InChI=1S/C26H27F5N4O4/c1-5-18(26(29,30)31)32-23(38)15-11-34(17-8-6-13(27)10-16(17)28)22-14(20(15)36)7-9-19(33-22)35-12(2)21(37)25(3,4)24(35)39/h6-12,18,21,24,37,39H,5H2,1-4H3,(H,32,38)/t12?,18-,21?,24?/m1/s1.

What are the key properties of 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?

1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 554.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155051365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).