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

C34H43FN4O2 — CID 512888

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

1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 512888) has the molecular formula C34H43FN4O2 and a molecular weight of 558.74 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid
• PubChem CID: 512888
• Molecular Formula: C34H43FN4O2
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.34
• IUPAC Name: 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid
• SMILES: CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCC3)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C34H43FN4O2/c1-2-39-32(20-30(36-39)18-25-8-4-3-5-9-25)26-12-16-37(17-13-26)21-28-22-38(24-34(33(40)41)14-7-15-34)23-31(28)27-10-6-11-29(35)19-27/h3-6,8-11,19-20,26,28,31H,2,7,12-18,21-24H2,1H3,(H,40,41)/t28-,31+/m0/s1
• InChIKey: BOZRZIUVLUUYGE-QCENPCRXSA-N
• XLogP: 5.78
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 512888) is 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

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

The canonical SMILES for 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCC3)C[C@@H]2c2cccc(F)c2)CC1.

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

The InChIKey is BOZRZIUVLUUYGE-QCENPCRXSA-N. The full InChI is InChI=1S/C34H43FN4O2/c1-2-39-32(20-30(36-39)18-25-8-4-3-5-9-25)26-12-16-37(17-13-26)21-28-22-38(24-34(33(40)41)14-7-15-34)23-31(28)27-10-6-11-29(35)19-27/h3-6,8-11,19-20,26,28,31H,2,7,12-18,21-24H2,1H3,(H,40,41)/t28-,31+/m0/s1.

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

1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 558.74 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 512888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).