[4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate

C26H22ClF4N5O5S — CID 87772048

About [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate

[4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate (PubChem CID 87772048) has the molecular formula C26H22ClF4N5O5S and a molecular weight of 628.00 g/mol. Its IUPAC name is [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate.

Molecular Properties

• Compound Name: [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate
• PubChem CID: 87772048
• Molecular Formula: C26H22ClF4N5O5S
• Molecular Weight: 628.00 g/mol
• Exact Mass: 627.10
• IUPAC Name: [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate
• SMILES: CNc1cc2c(cn1)cc(-c1cc(NC(=O)N(OS(C)(=O)=O)c3ccc(Cl)c(C(F)(F)F)c3)c(F)cc1C)c(=O)n2C
• InChI: InChI=1S/C26H22ClF4N5O5S/c1-13-7-20(28)21(10-16(13)17-8-14-12-33-23(32-2)11-22(14)35(3)24(17)37)34-25(38)36(41-42(4,39)40)15-5-6-19(27)18(9-15)26(29,30)31/h5-12H,1-4H3,(H,32,33)(H,34,38)
• InChIKey: GFWLFZMKNWBHFW-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.00
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate?

The IUPAC name of [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate (CID 87772048) is [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate.

What is the SMILES notation for [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate?

The canonical SMILES for [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate is CNc1cc2c(cn1)cc(-c1cc(NC(=O)N(OS(C)(=O)=O)c3ccc(Cl)c(C(F)(F)F)c3)c(F)cc1C)c(=O)n2C.

What is the InChIKey of [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate?

The InChIKey is GFWLFZMKNWBHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N5O5S/c1-13-7-20(28)21(10-16(13)17-8-14-12-33-23(32-2)11-22(14)35(3)24(17)37)34-25(38)36(41-42(4,39)40)15-5-6-19(27)18(9-15)26(29,30)31/h5-12H,1-4H3,(H,32,33)(H,34,38).

What are the key properties of [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate?

[4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate has a molecular weight of 628.00 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-N-[[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]carbamoyl]-3-(trifluoromethyl)anilino] methanesulfonate is sourced from PubChem (CID 87772048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).