sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride

C28H33FN3NaO5 — CID 173122498

About sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride

sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride (PubChem CID 173122498) has the molecular formula C28H33FN3NaO5 and a molecular weight of 533.58 g/mol. Its IUPAC name is sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride.

Molecular Properties

• Compound Name: sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
• PubChem CID: 173122498
• Molecular Formula: C28H33FN3NaO5
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.23
• IUPAC Name: sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
• SMILES: CC(C)c1c(C(=O)N[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1C=C[C@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+]
• InChI: InChI=1S/C28H32FN3O5.Na.H/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);;/q;+1;-1/t18-,22+,23-;;/m1../s1
• InChIKey: MIYAGNHKTQGLDJ-LSGPWKTQSA-N
• XLogP: 1.34
• TPSA: 124.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

The IUPAC name of sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride (CID 173122498) is sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride.

What is the SMILES notation for sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

The canonical SMILES for sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride is CC(C)c1c(C(=O)N[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1C=C[C@H](O)C[C@@H](O)CC(=O)O.[H-].[Na+].

What is the InChIKey of sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

The InChIKey is MIYAGNHKTQGLDJ-LSGPWKTQSA-N. The full InChI is InChI=1S/C28H32FN3O5.Na.H/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);;/q;+1;-1/t18-,22+,23-;;/m1../s1.

What are the key properties of sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride has a molecular weight of 533.58 g/mol, XLogP of 1.34, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride is sourced from PubChem (CID 173122498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).