(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C28H30FN4O5- — CID 59831938

About (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59831938) has the molecular formula C28H30FN4O5- and a molecular weight of 521.57 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 59831938
• Molecular Formula: C28H30FN4O5-
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• SMILES: [C-]#[N+]c1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1
• InChI: InChI=1S/C28H31FN4O5/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/h4-10,13,17,22-23,34-35H,11-12,14-16H2,1-2H3,(H,31,38)(H,36,37)/p-1/t22-,23-/m1/s1
• InChIKey: PNXYLUFPWXXEOR-DHIUTWEWSA-M
• XLogP: 2.80
• TPSA: 131.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.80
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 (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59831938) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

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

What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The InChIKey is PNXYLUFPWXXEOR-DHIUTWEWSA-M. The full InChI is InChI=1S/C28H31FN4O5/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/h4-10,13,17,22-23,34-35H,11-12,14-16H2,1-2H3,(H,31,38)(H,36,37)/p-1/t22-,23-/m1/s1.

What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 521.57 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3-isocyanophenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59831938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).