(2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide

C28H27FN4O6S — CID 15952670

About (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide

(2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide (PubChem CID 15952670) has the molecular formula C28H27FN4O6S and a molecular weight of 566.61 g/mol. Its IUPAC name is (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide
• PubChem CID: 15952670
• Molecular Formula: C28H27FN4O6S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.16
• IUPAC Name: (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide
• SMILES: CS(=O)(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)[C@H](O)c4ccccc4)CC3)c(=O)c3cc(F)cnc32)c1
• InChI: InChI=1S/C28H27FN4O6S/c1-40(38,39)22-9-5-8-21(15-22)32-25-23(14-18(29)16-30-25)27(36)33(28(32)37)20-12-10-19(11-13-20)31-26(35)24(34)17-6-3-2-4-7-17/h2-9,14-16,19-20,24,34H,10-13H2,1H3,(H,31,35)/t19?,20?,24-/m1/s1
• InChIKey: AGOVPPGEQZUWNA-ZSHKSDETSA-N
• XLogP: 2.42
• TPSA: 140.36 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	566.61
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide?

The IUPAC name of (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide (CID 15952670) is (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide.

What is the SMILES notation for (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide?

The canonical SMILES for (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide is CS(=O)(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)[C@H](O)c4ccccc4)CC3)c(=O)c3cc(F)cnc32)c1.

What is the InChIKey of (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide?

The InChIKey is AGOVPPGEQZUWNA-ZSHKSDETSA-N. The full InChI is InChI=1S/C28H27FN4O6S/c1-40(38,39)22-9-5-8-21(15-22)32-25-23(14-18(29)16-30-25)27(36)33(28(32)37)20-12-10-19(11-13-20)31-26(35)24(34)17-6-3-2-4-7-17/h2-9,14-16,19-20,24,34H,10-13H2,1H3,(H,31,35)/t19?,20?,24-/m1/s1.

What are the key properties of (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide?

(2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide has a molecular weight of 566.61 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[6-fluoro-1-(3-methylsulfonylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 15952670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).