4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C40H46ClN7O7S — CID 139416562

About 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139416562) has the molecular formula C40H46ClN7O7S and a molecular weight of 806.38 g/mol. Its IUPAC name is 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
• PubChem CID: 139416562
• Molecular Formula: C40H46ClN7O7S
• Molecular Weight: 806.38 g/mol
• Exact Mass: 805.30
• IUPAC Name: 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
• SMILES: [2H]C([2H])(COc1ccn(-c2ccc(C(=O)NS(=O)(=O)c3ccc(OCc4ccccc4)c(NCCCC4CN(C(=O)O)C(C)(C)C4)n3)c(Cl)n2)n1)C1C2(CC2)C12CC2
• InChI: InChI=1S/C40H46ClN7O7S/c1-38(2)23-27(24-47(38)37(50)51)9-6-20-42-35-29(55-25-26-7-4-3-5-8-26)11-13-33(44-35)56(52,53)46-36(49)28-10-12-31(43-34(28)41)48-21-14-32(45-48)54-22-15-30-39(16-17-39)40(30)18-19-40/h3-5,7-8,10-14,21,27,30H,6,9,15-20,22-25H2,1-2H3,(H,42,44)(H,46,49)(H,50,51)/i15D2
• InChIKey: HZVREWWBXCCLRQ-DOBBINOXSA-N
• XLogP: 6.94
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.38
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

The IUPAC name of 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139416562) is 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is [2H]C([2H])(COc1ccn(-c2ccc(C(=O)NS(=O)(=O)c3ccc(OCc4ccccc4)c(NCCCC4CN(C(=O)O)C(C)(C)C4)n3)c(Cl)n2)n1)C1C2(CC2)C12CC2.

What is the InChIKey of 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

The InChIKey is HZVREWWBXCCLRQ-DOBBINOXSA-N. The full InChI is InChI=1S/C40H46ClN7O7S/c1-38(2)23-27(24-47(38)37(50)51)9-6-20-42-35-29(55-25-26-7-4-3-5-8-26)11-13-33(44-35)56(52,53)46-36(49)28-10-12-31(43-34(28)41)48-21-14-32(45-48)54-22-15-30-39(16-17-39)40(30)18-19-40/h3-5,7-8,10-14,21,27,30H,6,9,15-20,22-25H2,1-2H3,(H,42,44)(H,46,49)(H,50,51)/i15D2.

What are the key properties of 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 806.38 g/mol, XLogP of 6.94, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[6-[[2-chloro-6-[3-(2,2-dideuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139416562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).