ZULXLFXOWGHVEM-FKRJPDRCSA-N

C₄₆H₅₄F₂N₄O₆Si — CID 152715299

About ZULXLFXOWGHVEM-FKRJPDRCSA-N

ZULXLFXOWGHVEM-FKRJPDRCSA-N (PubChem CID 152715299) has the molecular formula C₄₆H₅₄F₂N₄O₆Si and a molecular weight of 828.06 g/mol. Its IUPAC name is tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: ZULXLFXOWGHVEM-FKRJPDRCSA-N
• PubChem CID: 152715299
• Molecular Formula: C₄₆H₅₄F₂N₄O₆Si
• Molecular Weight: 828.06 g/mol
• Exact Mass: 827.40
• IUPAC Name: tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: [2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C46H54F2N4O6Si/c1-43(2,3)58-42(55)52-30-25-36-37(52)23-24-39(49-36)50-40(53)38(31-57-59(44(4,5)6,34-15-11-9-12-16-34)35-17-13-10-14-18-35)51(7)41(54)45(26-28-46(47,48)29-27-45)32-19-21-33(56-8)22-20-32/h9-25,30,38H,26-29,31H2,1-8H3,(H,49,50,53)/t38-/m1/s1/i7D3
• InChIKey: ZULXLFXOWGHVEM-FKRJPDRCSA-N
• XLogP: 8.32
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.06
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ZULXLFXOWGHVEM-FKRJPDRCSA-N?

The IUPAC name of ZULXLFXOWGHVEM-FKRJPDRCSA-N (CID 152715299) is tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for ZULXLFXOWGHVEM-FKRJPDRCSA-N?

The canonical SMILES for ZULXLFXOWGHVEM-FKRJPDRCSA-N is [2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)n1.

What is the InChIKey of ZULXLFXOWGHVEM-FKRJPDRCSA-N?

The InChIKey is ZULXLFXOWGHVEM-FKRJPDRCSA-N. The full InChI is InChI=1S/C46H54F2N4O6Si/c1-43(2,3)58-42(55)52-30-25-36-37(52)23-24-39(49-36)50-40(53)38(31-57-59(44(4,5)6,34-15-11-9-12-16-34)35-17-13-10-14-18-35)51(7)41(54)45(26-28-46(47,48)29-27-45)32-19-21-33(56-8)22-20-32/h9-25,30,38H,26-29,31H2,1-8H3,(H,49,50,53)/t38-/m1/s1/i7D3.

What are the key properties of ZULXLFXOWGHVEM-FKRJPDRCSA-N?

ZULXLFXOWGHVEM-FKRJPDRCSA-N has a molecular weight of 828.06 g/mol, XLogP of 8.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ZULXLFXOWGHVEM-FKRJPDRCSA-N is sourced from PubChem (CID 152715299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152715299 — identifiers, structure, computed properties (public domain)

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