(3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C29H35FN3O6- — CID 59832050

About (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59832050) has the molecular formula C29H35FN3O6- and a molecular weight of 540.61 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 59832050
• Molecular Formula: C29H35FN3O6-
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• SMILES: COCc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1
• InChI: InChI=1S/C29H36FN3O6/c1-18(2)27-25(12-11-23(34)14-24(35)15-26(36)37)33(22-9-7-21(30)8-10-22)32-28(27)29(38)31-16-19-5-4-6-20(13-19)17-39-3/h4-10,13,18,23-24,34-35H,11-12,14-17H2,1-3H3,(H,31,38)(H,36,37)/p-1/t23-,24-/m1/s1
• InChIKey: WQAAILYANIAJRP-DNQXCXABSA-M
• XLogP: 2.40
• TPSA: 136.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59832050) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is COCc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1.

What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The InChIKey is WQAAILYANIAJRP-DNQXCXABSA-M. The full InChI is InChI=1S/C29H36FN3O6/c1-18(2)27-25(12-11-23(34)14-24(35)15-26(36)37)33(22-9-7-21(30)8-10-22)32-28(27)29(38)31-16-19-5-4-6-20(13-19)17-39-3/h4-10,13,18,23-24,34-35H,11-12,14-17H2,1-3H3,(H,31,38)(H,36,37)/p-1/t23-,24-/m1/s1.

What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

(3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 540.61 g/mol, XLogP of 2.40, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59832050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).