[(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate

C29H33FN4O6S — CID 123839497

About [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate

[(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate (PubChem CID 123839497) has the molecular formula C29H33FN4O6S and a molecular weight of 584.67 g/mol. Its IUPAC name is [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate
• PubChem CID: 123839497
• Molecular Formula: C29H33FN4O6S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.21
• IUPAC Name: [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate
• SMILES: COC1C[C@H](OC(=O)c2cccnc2)C[C@@H](C=Cc2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1
• InChI: InChI=1S/C29H33FN4O6S/c1-18(2)26-24(27(19-8-10-21(30)11-9-19)33-29(32-26)34(3)41(5,36)37)13-12-22-15-23(16-25(38-4)39-22)40-28(35)20-7-6-14-31-17-20/h6-14,17-18,22-23,25H,15-16H2,1-5H3/t22-,23-,25?/m1/s1
• InChIKey: WBBZMHQYYBMWIC-PSJAQFSKSA-N
• XLogP: 4.59
• TPSA: 120.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate?

The IUPAC name of [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate (CID 123839497) is [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate?

The canonical SMILES for [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate is COC1C[C@H](OC(=O)c2cccnc2)C[C@@H](C=Cc2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1.

What is the InChIKey of [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate?

The InChIKey is WBBZMHQYYBMWIC-PSJAQFSKSA-N. The full InChI is InChI=1S/C29H33FN4O6S/c1-18(2)26-24(27(19-8-10-21(30)11-9-19)33-29(32-26)34(3)41(5,36)37)13-12-22-15-23(16-25(38-4)39-22)40-28(35)20-7-6-14-31-17-20/h6-14,17-18,22-23,25H,15-16H2,1-5H3/t22-,23-,25?/m1/s1.

What are the key properties of [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate?

[(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate has a molecular weight of 584.67 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 123839497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).