1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

C22H20F6N4O3 — CID 134360166

About 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (PubChem CID 134360166) has the molecular formula C22H20F6N4O3 and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 134360166
• Molecular Formula: C22H20F6N4O3
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
• SMILES: CCC(NC(=O)c1cn(-c2c(F)cccc2F)c2nc(N(C)CCO)c(F)cc2c1=O)C(F)(F)F
• InChI: InChI=1S/C22H20F6N4O3/c1-3-16(22(26,27)28)29-21(35)12-10-32(17-13(23)5-4-6-14(17)24)19-11(18(12)34)9-15(25)20(30-19)31(2)7-8-33/h4-6,9-10,16,33H,3,7-8H2,1-2H3,(H,29,35)
• InChIKey: NDYPBASMPTXNHW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (CID 134360166) is 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is CCC(NC(=O)c1cn(-c2c(F)cccc2F)c2nc(N(C)CCO)c(F)cc2c1=O)C(F)(F)F.

What is the InChIKey of 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is NDYPBASMPTXNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O3/c1-3-16(22(26,27)28)29-21(35)12-10-32(17-13(23)5-4-6-14(17)24)19-11(18(12)34)9-15(25)20(30-19)31(2)7-8-33/h4-6,9-10,16,33H,3,7-8H2,1-2H3,(H,29,35).

What are the key properties of 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 134360166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).