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

C26H28F3N3O6 — CID 11996995

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

(3R,5S)-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11996995) has the molecular formula C26H28F3N3O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is (3R,5S)-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• PubChem CID: 11996995
• Molecular Formula: C26H28F3N3O6
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.19
• IUPAC Name: (3R,5S)-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• SMILES: CC(C)c1c(C(=O)NCc2cccc(F)c2F)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C26H28F3N3O6/c1-14(2)22-24(25(37)30-12-15-4-3-5-20(28)23(15)29)31-32(17-8-6-16(27)7-9-17)26(22)38-13-19(34)10-18(33)11-21(35)36/h3-9,14,18-19,33-34H,10-13H2,1-2H3,(H,30,37)(H,35,36)/t18-,19+/m1/s1
• InChIKey: FDLHNOWKQMFSQT-MOPGFXCFSA-N
• XLogP: 3.31
• TPSA: 133.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11996995) is (3R,5S)-6-[3-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The canonical SMILES for (3R,5S)-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)NCc2cccc(F)c2F)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O.

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

The InChIKey is FDLHNOWKQMFSQT-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H28F3N3O6/c1-14(2)22-24(25(37)30-12-15-4-3-5-20(28)23(15)29)31-32(17-8-6-16(27)7-9-17)26(22)38-13-19(34)10-18(33)11-21(35)36/h3-9,14,18-19,33-34H,10-13H2,1-2H3,(H,30,37)(H,35,36)/t18-,19+/m1/s1.

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

(3R,5S)-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 535.52 g/mol, XLogP of 3.31, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11996995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).