1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C₄₀H₅₀N₈O₅S — CID 155700172

About 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155700172) has the molecular formula C₄₀H₅₀N₈O₅S and a molecular weight of 754.96 g/mol. Its IUPAC name is 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155700172
• Molecular Formula: C₄₀H₅₀N₈O₅S
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.36
• IUPAC Name: 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCOCC2CCN(c3ncc(C=O)cc3-c3ccn[nH]3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C40H50N8O5S/c1-26-35(54-25-43-26)30-9-7-27(8-10-30)21-42-38(51)33-6-5-16-48(33)39(52)36(40(2,3)4)45-34(50)14-19-53-24-28-12-17-47(18-13-28)37-31(32-11-15-44-46-32)20-29(23-49)22-41-37/h7-11,15,20,22-23,25,28,33,36H,5-6,12-14,16-19,21,24H2,1-4H3,(H,42,51)(H,44,46)(H,45,50)
• InChIKey: WYNCCDOLJOZEFU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 162.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155700172) is 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCOCC2CCN(c3ncc(C=O)cc3-c3ccn[nH]3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WYNCCDOLJOZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O5S/c1-26-35(54-25-43-26)30-9-7-27(8-10-30)21-42-38(51)33-6-5-16-48(33)39(52)36(40(2,3)4)45-34(50)14-19-53-24-28-12-17-47(18-13-28)37-31(32-11-15-44-46-32)20-29(23-49)22-41-37/h7-11,15,20,22-23,25,28,33,36H,5-6,12-14,16-19,21,24H2,1-4H3,(H,42,51)(H,44,46)(H,45,50).

What are the key properties of 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 754.96 g/mol, XLogP of 5.18, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[[1-[5-formyl-3-(1H-pyrazol-5-yl)-2-pyridinyl]piperidin-4-yl]methoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155700172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155700172 — identifiers, structure, computed properties (public domain)

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