sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C29H33F3N3NaO6 — CID 159703566

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

sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 159703566) has the molecular formula C29H33F3N3NaO6 and a molecular weight of 599.58 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 159703566
• Molecular Formula: C29H33F3N3NaO6
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.22
• IUPAC Name: sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• SMILES: COc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c(F)c1F.[Na+]
• InChI: InChI=1S/C29H34F3N3O6.Na/c1-16(2)25-22(11-10-20(36)13-21(37)14-24(38)39)35(19-8-6-18(30)7-9-19)33-28(25)29(40)34(3)15-17-5-12-23(41-4)27(32)26(17)31;/h5-9,12,16,20-21,36-37H,10-11,13-15H2,1-4H3,(H,38,39);/q;+1/p-1/t20-,21-;/m1./s1
• InChIKey: REHTVZGCYQLJMY-MUCZFFFMSA-M
• XLogP: -0.12
• TPSA: 127.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 159703566) is sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

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

The canonical SMILES for sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is COc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c(F)c1F.[Na+].

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

The InChIKey is REHTVZGCYQLJMY-MUCZFFFMSA-M. The full InChI is InChI=1S/C29H34F3N3O6.Na/c1-16(2)25-22(11-10-20(36)13-21(37)14-24(38)39)35(19-8-6-18(30)7-9-19)33-28(25)29(40)34(3)15-17-5-12-23(41-4)27(32)26(17)31;/h5-9,12,16,20-21,36-37H,10-11,13-15H2,1-4H3,(H,38,39);/q;+1/p-1/t20-,21-;/m1./s1.

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

sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 599.58 g/mol, XLogP of -0.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5R)-7-[5-[(2,3-difluoro-4-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 159703566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).