sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C29H34F2N3NaO5 — CID 68800068

About sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 68800068) has the molecular formula C29H34F2N3NaO5 and a molecular weight of 565.59 g/mol. Its IUPAC name is sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 68800068
• Molecular Formula: C29H34F2N3NaO5
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.24
• IUPAC Name: sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• SMILES: Cc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CCC(O)CC(O)CC(=O)[O-])c2C(C)C)c1F.[Na+]
• InChI: InChI=1S/C29H35F2N3O5.Na/c1-17(2)26-24(13-12-22(35)14-23(36)15-25(37)38)34(21-10-8-20(30)9-11-21)32-28(26)29(39)33(4)16-19-7-5-6-18(3)27(19)31;/h5-11,17,22-23,35-36H,12-16H2,1-4H3,(H,37,38);/q;+1/p-1
• InChIKey: ZEAOOUXSIJHSLK-UHFFFAOYSA-M
• XLogP: 0.04
• TPSA: 118.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 68800068) is sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

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

The canonical SMILES for sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is Cc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CCC(O)CC(O)CC(=O)[O-])c2C(C)C)c1F.[Na+].

What is the InChIKey of sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The InChIKey is ZEAOOUXSIJHSLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H35F2N3O5.Na/c1-17(2)26-24(13-12-22(35)14-23(36)15-25(37)38)34(21-10-8-20(30)9-11-21)32-28(26)29(39)33(4)16-19-7-5-6-18(3)27(19)31;/h5-11,17,22-23,35-36H,12-16H2,1-4H3,(H,37,38);/q;+1/p-1.

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

sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 565.59 g/mol, XLogP of 0.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 7-[5-[(2-fluoro-3-methylphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 68800068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).