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

C28H34FN3O7 — CID 11996524

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

(3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11996524) has the molecular formula C28H34FN3O7 and a molecular weight of 543.59 g/mol. Its IUPAC name is (3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• PubChem CID: 11996524
• Molecular Formula: C28H34FN3O7
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.24
• IUPAC Name: (3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• SMILES: COCc1cccc(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/C28H34FN3O7/c1-17(2)25-26(27(37)30-14-18-5-4-6-19(11-18)15-38-3)31-32(21-9-7-20(29)8-10-21)28(25)39-16-23(34)12-22(33)13-24(35)36/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/t22-,23+/m1/s1
• InChIKey: HRMPDLKLCHFEFH-PKTZIBPZSA-N
• XLogP: 3.18
• TPSA: 143.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	3.18
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-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11996524) is (3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]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-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The canonical SMILES for (3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is COCc1cccc(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-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The InChIKey is HRMPDLKLCHFEFH-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H34FN3O7/c1-17(2)25-26(27(37)30-14-18-5-4-6-19(11-18)15-38-3)31-32(21-9-7-20(29)8-10-21)28(25)39-16-23(34)12-22(33)13-24(35)36/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/t22-,23+/m1/s1.

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

(3R,5S)-6-[1-(4-fluorophenyl)-3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 543.59 g/mol, XLogP of 3.18, 14 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-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11996524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).