(E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid

C23H30FN3O5S — CID 143686581

About (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid

(E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid (PubChem CID 143686581) has the molecular formula C23H30FN3O5S and a molecular weight of 479.57 g/mol. Its IUPAC name is (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid
• PubChem CID: 143686581
• Molecular Formula: C23H30FN3O5S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.19
• IUPAC Name: (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](C)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C23H30FN3O5S/c1-14(2)21-19(11-6-15(3)12-18(28)13-20(29)30)22(16-7-9-17(24)10-8-16)26-23(25-21)27(4)33(5,31)32/h6-11,14-15,18,28H,12-13H2,1-5H3,(H,29,30)/b11-6+/t15-,18+/m0/s1
• InChIKey: PPSKCJVLDZFFRF-WZATZOMOSA-N
• XLogP: 3.68
• TPSA: 120.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid?

The IUPAC name of (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid (CID 143686581) is (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid.

What is the SMILES notation for (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid?

The canonical SMILES for (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](C)C[C@@H](O)CC(=O)O.

What is the InChIKey of (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid?

The InChIKey is PPSKCJVLDZFFRF-WZATZOMOSA-N. The full InChI is InChI=1S/C23H30FN3O5S/c1-14(2)21-19(11-6-15(3)12-18(28)13-20(29)30)22(16-7-9-17(24)10-8-16)26-23(25-21)27(4)33(5,31)32/h6-11,14-15,18,28H,12-13H2,1-5H3,(H,29,30)/b11-6+/t15-,18+/m0/s1.

What are the key properties of (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid?

(E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid has a molecular weight of 479.57 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid is sourced from PubChem (CID 143686581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).