N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide

C25H21F4N5O5S — CID 59717186

About N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide

N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (PubChem CID 59717186) has the molecular formula C25H21F4N5O5S and a molecular weight of 579.53 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 59717186
• Molecular Formula: C25H21F4N5O5S
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.12
• IUPAC Name: N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cn1c(=O)cc(Nc2ccc(C(F)(F)F)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(C)(=O)=O)c3)c21
• InChI: InChI=1S/C25H21F4N5O5S/c1-32-20(35)12-19(30-18-9-6-13(10-17(18)26)25(27,28)29)21-22(32)33(24(37)34(23(21)36)15-7-8-15)16-5-3-4-14(11-16)31-40(2,38)39/h3-6,9-12,15,30-31H,7-8H2,1-2H3
• InChIKey: NOKOQCZCGVXVTH-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 124.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (CID 59717186) is N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is Cn1c(=O)cc(Nc2ccc(C(F)(F)F)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(C)(=O)=O)c3)c21.

What is the InChIKey of N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is NOKOQCZCGVXVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O5S/c1-32-20(35)12-19(30-18-9-6-13(10-17(18)26)25(27,28)29)21-22(32)33(24(37)34(23(21)36)15-7-8-15)16-5-3-4-14(11-16)31-40(2,38)39/h3-6,9-12,15,30-31H,7-8H2,1-2H3.

What are the key properties of N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?

N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 579.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-5-[2-fluoro-4-(trifluoromethyl)anilino]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59717186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).