benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate

C40H46FN7O6S — CID 156623718

About benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate

benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate (PubChem CID 156623718) has the molecular formula C40H46FN7O6S and a molecular weight of 771.92 g/mol. Its IUPAC name is benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate
• PubChem CID: 156623718
• Molecular Formula: C40H46FN7O6S
• Molecular Weight: 771.92 g/mol
• Exact Mass: 771.32
• IUPAC Name: benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate
• SMILES: CC1(C)C[C@@H](CCCNC(=O)OCc2ccccc2)CN1c1nc(-n2ccc(OCCC3C4(CC4)C34CC4)n2)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1
• InChI: InChI=1S/C40H46FN7O6S/c1-38(2)24-28(10-7-21-42-37(50)54-26-27-8-4-3-5-9-27)25-47(38)35-29(36(49)46-55(51,52)34-12-6-11-31(41)43-34)13-14-32(44-35)48-22-15-33(45-48)53-23-16-30-39(17-18-39)40(30)19-20-40/h3-6,8-9,11-15,22,28,30H,7,10,16-21,23-26H2,1-2H3,(H,42,50)(H,46,49)/t28-/m1/s1
• InChIKey: IDYDFOQWTJRASM-MUUNZHRXSA-N
• XLogP: 6.19
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.92
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
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 benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate?

The IUPAC name of benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate (CID 156623718) is benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate is CC1(C)C[C@@H](CCCNC(=O)OCc2ccccc2)CN1c1nc(-n2ccc(OCCC3C4(CC4)C34CC4)n2)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.

What is the InChIKey of benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate?

The InChIKey is IDYDFOQWTJRASM-MUUNZHRXSA-N. The full InChI is InChI=1S/C40H46FN7O6S/c1-38(2)24-28(10-7-21-42-37(50)54-26-27-8-4-3-5-9-27)25-47(38)35-29(36(49)46-55(51,52)34-12-6-11-31(41)43-34)13-14-32(44-35)48-22-15-33(45-48)53-23-16-30-39(17-18-39)40(30)19-20-40/h3-6,8-9,11-15,22,28,30H,7,10,16-21,23-26H2,1-2H3,(H,42,50)(H,46,49)/t28-/m1/s1.

What are the key properties of benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate?

benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate has a molecular weight of 771.92 g/mol, XLogP of 6.19, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[(3R)-1-[6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate is sourced from PubChem (CID 156623718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).