7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C29H34F3N3O6 — CID 68798995

About 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 68798995) has the molecular formula C29H34F3N3O6 and a molecular weight of 577.60 g/mol. Its IUPAC name is 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 68798995
• Molecular Formula: C29H34F3N3O6
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.24
• IUPAC Name: 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
• SMILES: COc1ccc(F)c(F)c1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(CCC(O)CC(O)CC(=O)O)c1C(C)C
• InChI: InChI=1S/C29H34F3N3O6/c1-16(2)26-23(11-9-19(36)13-20(37)14-25(38)39)35(18-7-5-17(30)6-8-18)33-28(26)29(40)34(3)15-21-24(41-4)12-10-22(31)27(21)32/h5-8,10,12,16,19-20,36-37H,9,11,13-15H2,1-4H3,(H,38,39)
• InChIKey: BIRRDXBSICICJO-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 125.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 68798995) is 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is COc1ccc(F)c(F)c1CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(CCC(O)CC(O)CC(=O)O)c1C(C)C.

What is the InChIKey of 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

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

What are the key properties of 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 577.60 g/mol, XLogP of 4.21, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 68798995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).