ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

C24H32FN3O6S — CID 91546600

About ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 91546600) has the molecular formula C24H32FN3O6S and a molecular weight of 509.60 g/mol. Its IUPAC name is ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 91546600
• Molecular Formula: C24H32FN3O6S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.20
• IUPAC Name: ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CCOC(=O)C[C@H](O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)nc(NCS(C)(=O)=O)nc1C(C)C
• InChI: InChI=1S/C24H32FN3O6S/c1-5-34-21(31)13-19(30)12-18(29)10-11-20-22(15(2)3)27-24(26-14-35(4,32)33)28-23(20)16-6-8-17(25)9-7-16/h6-11,15,18-19,29-30H,5,12-14H2,1-4H3,(H,26,27,28)/t18-,19-/m1/s1
• InChIKey: FKCNCPOSFIQZEC-RTBURBONSA-N
• XLogP: 2.90
• TPSA: 138.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 91546600) is ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is CCOC(=O)C[C@H](O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)nc(NCS(C)(=O)=O)nc1C(C)C.

What is the InChIKey of ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is FKCNCPOSFIQZEC-RTBURBONSA-N. The full InChI is InChI=1S/C24H32FN3O6S/c1-5-34-21(31)13-19(30)12-18(29)10-11-20-22(15(2)3)27-24(26-14-35(4,32)33)28-23(20)16-6-8-17(25)9-7-16/h6-11,15,18-19,29-30H,5,12-14H2,1-4H3,(H,26,27,28)/t18-,19-/m1/s1.

What are the key properties of ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 509.60 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 91546600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).