2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid

C35H47FN4O2 — CID 512887

About 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid

2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid (PubChem CID 512887) has the molecular formula C35H47FN4O2 and a molecular weight of 574.79 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid
• PubChem CID: 512887
• Molecular Formula: C35H47FN4O2
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.37
• IUPAC Name: 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid
• SMILES: CCCC(C)(CN1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)C(=O)O
• InChI: InChI=1S/C35H47FN4O2/c1-4-16-35(3,34(41)42)25-39-23-29(32(24-39)28-12-9-13-30(36)20-28)22-38-17-14-27(15-18-38)33-21-31(37-40(33)5-2)19-26-10-7-6-8-11-26/h6-13,20-21,27,29,32H,4-5,14-19,22-25H2,1-3H3,(H,41,42)/t29-,32+,35?/m0/s1
• InChIKey: HZMONVZWBXKSMJ-SWDBJUOJSA-N
• XLogP: 6.42
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid?

The IUPAC name of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid (CID 512887) is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid.

What is the SMILES notation for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid?

The canonical SMILES for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid is CCCC(C)(CN1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)C(=O)O.

What is the InChIKey of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid?

The InChIKey is HZMONVZWBXKSMJ-SWDBJUOJSA-N. The full InChI is InChI=1S/C35H47FN4O2/c1-4-16-35(3,34(41)42)25-39-23-29(32(24-39)28-12-9-13-30(36)20-28)22-38-17-14-27(15-18-38)33-21-31(37-40(33)5-2)19-26-10-7-6-8-11-26/h6-13,20-21,27,29,32H,4-5,14-19,22-25H2,1-3H3,(H,41,42)/t29-,32+,35?/m0/s1.

What are the key properties of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid?

2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid has a molecular weight of 574.79 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid is sourced from PubChem (CID 512887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).