sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate

C28H28FN4NaO5 — CID 158573329

About sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 158573329) has the molecular formula C28H28FN4NaO5 and a molecular weight of 542.54 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 158573329
• Molecular Formula: C28H28FN4NaO5
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.19
• IUPAC Name: sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: [C-]#[N+]c1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1.[Na+]
• InChI: InChI=1S/C28H29FN4O5.Na/c1-17(2)26-24(12-11-22(34)14-23(35)15-25(36)37)33(21-9-7-19(29)8-10-21)32-27(26)28(38)31-16-18-5-4-6-20(13-18)30-3;/h4-13,17,22-23,34-35H,14-16H2,1-2H3,(H,31,38)(H,36,37);/q;+1/p-1/b12-11+;/t22-,23-;/m1./s1
• InChIKey: VXYMCMMVHYKNGM-YWJHDRSBSA-M
• XLogP: -0.12
• TPSA: 131.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 158573329) is sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.

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

The canonical SMILES for sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is [C-]#[N+]c1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1.[Na+].

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

The InChIKey is VXYMCMMVHYKNGM-YWJHDRSBSA-M. The full InChI is InChI=1S/C28H29FN4O5.Na/c1-17(2)26-24(12-11-22(34)14-23(35)15-25(36)37)33(21-9-7-19(29)8-10-21)32-27(26)28(38)31-16-18-5-4-6-20(13-18)30-3;/h4-13,17,22-23,34-35H,14-16H2,1-2H3,(H,31,38)(H,36,37);/q;+1/p-1/b12-11+;/t22-,23-;/m1./s1.

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

sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 542.54 g/mol, XLogP of -0.12, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 158573329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).