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

C27H32FN3O7 — CID 11996369

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

(3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11996369) has the molecular formula C27H32FN3O7 and a molecular weight of 529.57 g/mol. Its IUPAC name is (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• PubChem CID: 11996369
• Molecular Formula: C27H32FN3O7
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.22
• IUPAC Name: (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• SMILES: COc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
• InChI: InChI=1S/C27H32FN3O7/c1-16(2)24-25(26(36)29-14-17-5-4-6-22(11-17)37-3)30-31(19-9-7-18(28)8-10-19)27(24)38-15-21(33)12-20(32)13-23(34)35/h4-11,16,20-21,32-33H,12-15H2,1-3H3,(H,29,36)(H,34,35)/t20-,21+/m1/s1
• InChIKey: SBGJIKSFKHFLEJ-RTWAWAEBSA-N
• XLogP: 3.04
• TPSA: 143.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11996369) is (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

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

The canonical SMILES for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is COc1cccc(CNC(=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-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The InChIKey is SBGJIKSFKHFLEJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H32FN3O7/c1-16(2)24-25(26(36)29-14-17-5-4-6-22(11-17)37-3)30-31(19-9-7-18(28)8-10-19)27(24)38-15-21(33)12-20(32)13-23(34)35/h4-11,16,20-21,32-33H,12-15H2,1-3H3,(H,29,36)(H,34,35)/t20-,21+/m1/s1.

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

(3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 529.57 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11996369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).