(3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

C29H36FN3O7 — CID 11995667

About (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

(3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11995667) has the molecular formula C29H36FN3O7 and a molecular weight of 557.62 g/mol. Its IUPAC name is (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• PubChem CID: 11995667
• Molecular Formula: C29H36FN3O7
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.25
• IUPAC Name: (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• SMILES: CCOc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
• InChI: InChI=1S/C29H36FN3O7/c1-5-39-24-8-6-7-19(13-24)16-32(4)28(38)27-26(18(2)3)29(33(31-27)21-11-9-20(30)10-12-21)40-17-23(35)14-22(34)15-25(36)37/h6-13,18,22-23,34-35H,5,14-17H2,1-4H3,(H,36,37)/t22-,23+/m1/s1
• InChIKey: SFOKJHOOHWHHIX-PKTZIBPZSA-N
• XLogP: 3.77
• TPSA: 134.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The IUPAC name of (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11995667) is (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

What is the SMILES notation for (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The canonical SMILES for (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CCOc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1.

What is the InChIKey of (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The InChIKey is SFOKJHOOHWHHIX-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H36FN3O7/c1-5-39-24-8-6-7-19(13-24)16-32(4)28(38)27-26(18(2)3)29(33(31-27)21-11-9-20(30)10-12-21)40-17-23(35)14-22(34)15-25(36)37/h6-13,18,22-23,34-35H,5,14-17H2,1-4H3,(H,36,37)/t22-,23+/m1/s1.

What are the key properties of (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

(3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 557.62 g/mol, XLogP of 3.77, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-6-[3-[(3-ethoxyphenyl)methyl-methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11995667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).