N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide

C24H18F4N4O6S — CID 59092919

About N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 59092919) has the molecular formula C24H18F4N4O6S and a molecular weight of 566.49 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 59092919
• Molecular Formula: C24H18F4N4O6S
• Molecular Weight: 566.49 g/mol
• Exact Mass: 566.09
• IUPAC Name: N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2cc(N(C(=O)C3CCc4ccccc4O3)S(C)(=O)=O)c(C#N)cc2F)c1=O
• InChI: InChI=1S/C24H18F4N4O6S/c1-30-20(24(26,27)28)11-21(33)31(23(30)35)17-10-16(14(12-29)9-15(17)25)32(39(2,36)37)22(34)19-8-7-13-5-3-4-6-18(13)38-19/h3-6,9-11,19H,7-8H2,1-2H3
• InChIKey: APVIALBISOKRET-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 131.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide (CID 59092919) is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(N(C(=O)C3CCc4ccccc4O3)S(C)(=O)=O)c(C#N)cc2F)c1=O.

What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is APVIALBISOKRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O6S/c1-30-20(24(26,27)28)11-21(33)31(23(30)35)17-10-16(14(12-29)9-15(17)25)32(39(2,36)37)22(34)19-8-7-13-5-3-4-6-18(13)38-19/h3-6,9-11,19H,7-8H2,1-2H3.

What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide?

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 566.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 59092919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).