methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate

C29H34FN3O5 — CID 91224302

About methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate

methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 91224302) has the molecular formula C29H34FN3O5 and a molecular weight of 523.61 g/mol. Its IUPAC name is methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 91224302
• Molecular Formula: C29H34FN3O5
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.25
• IUPAC Name: methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: COC(=O)C[C@H](O)C[C@H](O)C=Cc1c(C(C)C)c(C(=O)N(C)Cc2ccccc2)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C29H34FN3O5/c1-19(2)27-25(15-14-23(34)16-24(35)17-26(36)38-4)33(22-12-10-21(30)11-13-22)31-28(27)29(37)32(3)18-20-8-6-5-7-9-20/h5-15,19,23-24,34-35H,16-18H2,1-4H3/t23-,24-/m1/s1
• InChIKey: NAMJANYVFGRZRS-DNQXCXABSA-N
• XLogP: 4.10
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 91224302) is methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)C[C@H](O)C[C@H](O)C=Cc1c(C(C)C)c(C(=O)N(C)Cc2ccccc2)nn1-c1ccc(F)cc1.

What is the InChIKey of methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is NAMJANYVFGRZRS-DNQXCXABSA-N. The full InChI is InChI=1S/C29H34FN3O5/c1-19(2)27-25(15-14-23(34)16-24(35)17-26(36)38-4)33(22-12-10-21(30)11-13-22)31-28(27)29(37)32(3)18-20-8-6-5-7-9-20/h5-15,19,23-24,34-35H,16-18H2,1-4H3/t23-,24-/m1/s1.

What are the key properties of methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate?

methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 523.61 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 91224302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).