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

C35H42FN3O2 — CID 90810468

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

2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid (PubChem CID 90810468) has the molecular formula C35H42FN3O2 and a molecular weight of 555.74 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
• PubChem CID: 90810468
• Molecular Formula: C35H42FN3O2
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.33
• IUPAC Name: 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
• SMILES: CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(=C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C35H42FN3O2/c1-2-39-34(22-31(37-39)17-24-7-4-3-5-8-24)26-13-15-38(16-14-26)23-29-19-28(33(35(40)41)18-25-11-12-25)21-32(29)27-9-6-10-30(36)20-27/h3-10,20,22,25-26,29,32H,2,11-19,21,23H2,1H3,(H,40,41)/t29-,32-/m1/s1
• InChIKey: JKXFALXKABNVQZ-QLWXXVCSSA-N
• XLogP: 7.19
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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)cyclopentylidene]-3-cyclopropylpropanoic acid?

The IUPAC name of 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid (CID 90810468) is 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic 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)cyclopentylidene]-3-cyclopropylpropanoic acid?

The canonical SMILES for 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(=C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.

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

The InChIKey is JKXFALXKABNVQZ-QLWXXVCSSA-N. The full InChI is InChI=1S/C35H42FN3O2/c1-2-39-34(22-31(37-39)17-24-7-4-3-5-8-24)26-13-15-38(16-14-26)23-29-19-28(33(35(40)41)18-25-11-12-25)21-32(29)27-9-6-10-30(36)20-27/h3-10,20,22,25-26,29,32H,2,11-19,21,23H2,1H3,(H,40,41)/t29-,32-/m1/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)cyclopentylidene]-3-cyclopropylpropanoic acid?

2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid has a molecular weight of 555.74 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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)cyclopentylidene]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 90810468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).