Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate

C₃₆H₄₉BF₂N₄O₈ — CID 156660983

About Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate

Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate (PubChem CID 156660983) has the molecular formula C₃₆H₄₉BF₂N₄O₈ and a molecular weight of 714.62 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate
• PubChem CID: 156660983
• Molecular Formula: C₃₆H₄₉BF₂N₄O₈
• Molecular Weight: 714.62 g/mol
• Exact Mass: 714.36
• IUPAC Name: tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N(Cc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)ccc1C1CCOC1)CC(F)F
• InChI: InChI=1S/C36H49BF2N4O8/c1-33(2,3)48-31(45)42(19-27(38)39)18-26-22(21-15-16-47-20-21)11-14-28(41-26)40-25-13-12-24(37-50-35(7,8)36(9,10)51-37)23-17-43(30(44)29(23)25)32(46)49-34(4,5)6/h11-14,21,27H,15-20H2,1-10H3,(H,40,41)
• InChIKey: CZXCQULSYNPWFA-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 128.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate?

The IUPAC name of Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate (CID 156660983) is tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate.

What is the SMILES notation for Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate?

The canonical SMILES for Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N(Cc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)ccc1C1CCOC1)CC(F)F.

What is the InChIKey of Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate?

The InChIKey is CZXCQULSYNPWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49BF2N4O8/c1-33(2,3)48-31(45)42(19-27(38)39)18-26-22(21-15-16-47-20-21)11-14-28(41-26)40-25-13-12-24(37-50-35(7,8)36(9,10)51-37)23-17-43(30(44)29(23)25)32(46)49-34(4,5)6/h11-14,21,27H,15-20H2,1-10H3,(H,40,41).

What are the key properties of Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate?

Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate has a molecular weight of 714.62 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate is sourced from PubChem (CID 156660983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156660983 — identifiers, structure, computed properties (public domain)

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