4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile

C44H42F4N8O5S — CID 161431452

About 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile

4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 161431452) has the molecular formula C44H42F4N8O5S and a molecular weight of 870.93 g/mol. Its IUPAC name is 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 161431452
• Molecular Formula: C44H42F4N8O5S
• Molecular Weight: 870.93 g/mol
• Exact Mass: 870.29
• IUPAC Name: 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCCNc2ccc(S(=O)(=O)CC(C)(O)C(=O)Cc3ccc(C#N)c(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C44H42F4N8O5S/c1-43(59,37(58)19-26-6-7-28(22-49)34(18-26)44(46,47)48)24-62(60,61)32-14-12-31(13-15-32)51-17-5-3-4-16-50-30-10-8-27(9-11-30)40-39(42-53-25-54-56(42)2)41-38-33(36(57)23-52-41)20-29(45)21-35(38)55-40/h6-15,18,20-21,25,39-40,50-51,55,59H,3-5,16-17,19,23-24H2,1-2H3/t39-,40-,43?/m1/s1
• InChIKey: VYBKEIAILNMLOG-SPACZYLOSA-N
• XLogP: 6.81
• TPSA: 191.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.93
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile (CID 161431452) is 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile is Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCCNc2ccc(S(=O)(=O)CC(C)(O)C(=O)Cc3ccc(C#N)c(C(F)(F)F)c3)cc2)cc1.

What is the InChIKey of 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is VYBKEIAILNMLOG-SPACZYLOSA-N. The full InChI is InChI=1S/C44H42F4N8O5S/c1-43(59,37(58)19-26-6-7-28(22-49)34(18-26)44(46,47)48)24-62(60,61)32-14-12-31(13-15-32)51-17-5-3-4-16-50-30-10-8-27(9-11-30)40-39(42-53-25-54-56(42)2)41-38-33(36(57)23-52-41)20-29(45)21-35(38)55-40/h6-15,18,20-21,25,39-40,50-51,55,59H,3-5,16-17,19,23-24H2,1-2H3/t39-,40-,43?/m1/s1.

What are the key properties of 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile?

4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 870.93 g/mol, XLogP of 6.81, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[5-[4-[(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]anilino]pentylamino]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 161431452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).