(E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate

C28H31FN3O5- — CID 59831923

About (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate

(E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 59831923) has the molecular formula C28H31FN3O5- and a molecular weight of 508.57 g/mol. Its IUPAC name is (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 59831923
• Molecular Formula: C28H31FN3O5-
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.23
• IUPAC Name: (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CC(C)c1c(C(=O)N[C@@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]
• InChI: InChI=1S/C28H32FN3O5/c1-17(2)26-24(14-13-22(33)15-23(34)16-25(35)36)32(21-11-9-20(29)10-12-21)31-27(26)28(37)30-18(3)19-7-5-4-6-8-19/h4-14,17-18,22-23,33-34H,15-16H2,1-3H3,(H,30,37)(H,35,36)/p-1/b14-13+/t18-,22+,23+/m0/s1
• InChIKey: GCEYPIGUMLHTJZ-DSPIMNALSA-M
• XLogP: 2.89
• TPSA: 127.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 59831923) is (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1c(C(=O)N[C@@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].

What is the InChIKey of (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is GCEYPIGUMLHTJZ-DSPIMNALSA-M. The full InChI is InChI=1S/C28H32FN3O5/c1-17(2)26-24(14-13-22(33)15-23(34)16-25(35)36)32(21-11-9-20(29)10-12-21)31-27(26)28(37)30-18(3)19-7-5-4-6-8-19/h4-14,17-18,22-23,33-34H,15-16H2,1-3H3,(H,30,37)(H,35,36)/p-1/b14-13+/t18-,22+,23+/m0/s1.

What are the key properties of (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?

(E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 508.57 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 59831923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).