OTULASKSSYGYCW-FTJBHMTQSA-N

C₃₇H₅₀F₃N₇O₅Si — CID 151387859

About OTULASKSSYGYCW-FTJBHMTQSA-N

OTULASKSSYGYCW-FTJBHMTQSA-N (PubChem CID 151387859) has the molecular formula C₃₇H₅₀F₃N₇O₅Si and a molecular weight of 757.93 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: OTULASKSSYGYCW-FTJBHMTQSA-N
• PubChem CID: 151387859
• Molecular Formula: C₃₇H₅₀F₃N₇O₅Si
• Molecular Weight: 757.93 g/mol
• Exact Mass: 757.36
• IUPAC Name: tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
• InChI: InChI=1S/C37H50F3N7O5Si/c1-22-31(23(2)52-44-22)24-11-12-27-28(20-47(30(27)16-24)21-50-13-14-53(8,9)10)32-29(37(38,39)40)17-41-34(43-32)42-26-15-25(33(48)45(6)7)18-46(19-26)35(49)51-36(3,4)5/h11-12,16-17,20,25-26H,13-15,18-19,21H2,1-10H3,(H,41,42,43)/t25-,26+/m1/s1
• InChIKey: OTULASKSSYGYCW-FTJBHMTQSA-N
• XLogP: 7.83
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.93
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of OTULASKSSYGYCW-FTJBHMTQSA-N?

The IUPAC name of OTULASKSSYGYCW-FTJBHMTQSA-N (CID 151387859) is tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for OTULASKSSYGYCW-FTJBHMTQSA-N?

The canonical SMILES for OTULASKSSYGYCW-FTJBHMTQSA-N is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1.

What is the InChIKey of OTULASKSSYGYCW-FTJBHMTQSA-N?

The InChIKey is OTULASKSSYGYCW-FTJBHMTQSA-N. The full InChI is InChI=1S/C37H50F3N7O5Si/c1-22-31(23(2)52-44-22)24-11-12-27-28(20-47(30(27)16-24)21-50-13-14-53(8,9)10)32-29(37(38,39)40)17-41-34(43-32)42-26-15-25(33(48)45(6)7)18-46(19-26)35(49)51-36(3,4)5/h11-12,16-17,20,25-26H,13-15,18-19,21H2,1-10H3,(H,41,42,43)/t25-,26+/m1/s1.

What are the key properties of OTULASKSSYGYCW-FTJBHMTQSA-N?

OTULASKSSYGYCW-FTJBHMTQSA-N has a molecular weight of 757.93 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for OTULASKSSYGYCW-FTJBHMTQSA-N is sourced from PubChem (CID 151387859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151387859 — identifiers, structure, computed properties (public domain)

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