5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C34H45FN4O2 — CID 70143084

About 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 70143084) has the molecular formula C34H45FN4O2 and a molecular weight of 560.76 g/mol. Its IUPAC name is 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• PubChem CID: 70143084
• Molecular Formula: C34H45FN4O2
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.35
• IUPAC Name: 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• SMILES: CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@@H]2CN(CCC(C)CC(=O)O)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C34H45FN4O2/c1-3-39-33(21-31(36-39)19-26-8-5-4-6-9-26)27-13-16-37(17-14-27)22-29-23-38(15-12-25(2)18-34(40)41)24-32(29)28-10-7-11-30(35)20-28/h4-11,20-21,25,27,29,32H,3,12-19,22-24H2,1-2H3,(H,40,41)/t25?,29-,32-/m1/s1
• InChIKey: LVYXYVOLXJPSSW-UNBMREMQSA-N
• XLogP: 6.03
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The IUPAC name of 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 70143084) is 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

What is the SMILES notation for 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The canonical SMILES for 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@@H]2CN(CCC(C)CC(=O)O)C[C@@H]2c2cccc(F)c2)CC1.

What is the InChIKey of 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The InChIKey is LVYXYVOLXJPSSW-UNBMREMQSA-N. The full InChI is InChI=1S/C34H45FN4O2/c1-3-39-33(21-31(36-39)19-26-8-5-4-6-9-26)27-13-16-37(17-14-27)22-29-23-38(15-12-25(2)18-34(40)41)24-32(29)28-10-7-11-30(35)20-28/h4-11,20-21,25,27,29,32H,3,12-19,22-24H2,1-2H3,(H,40,41)/t25?,29-,32-/m1/s1.

What are the key properties of 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 560.76 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 70143084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).