4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide

C92H79ClF2N20O15S3 — CID 136658194

About 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide

4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide (PubChem CID 136658194) has the molecular formula C92H79ClF2N20O15S3 and a molecular weight of 1874.42 g/mol. Its IUPAC name is 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide.

Molecular Properties

• Compound Name: 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide
• PubChem CID: 136658194
• Molecular Formula: C92H79ClF2N20O15S3
• Molecular Weight: 1874.42 g/mol
• Exact Mass: 1872.49
• IUPAC Name: 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide
• SMILES: COc1ccc(C)cc1NC(=O)C(Oc1ccc(C(=O)Nc2ccc(-c3nc4c(/N=N/c5ccc(Cc6ccc(N7CCOCC7)c(S(N)(=O)=O)c6)cc5F)c(C)[nH]n4n3)cc2)cc1)c1nc2ccccc2o1.Cc1ccc(Cl)c(NC(=O)C(Oc2cccc(NS(=O)Oc3ccc(/N=N/c4c(C)[nH]n5nc(-c6ccc(NS(C)(=O)=O)cc6)nc45)c(F)c3)c2)C(=O)c2ccccc2)c1
• InChI: InChI=1S/C52H46FN11O8S.C40H33ClFN9O7S2/c1-30-8-21-43(69-3)41(26-30)56-51(66)47(52-57-40-6-4-5-7-44(40)72-52)71-37-17-13-35(14-18-37)50(65)55-36-15-11-34(12-16-36)48-58-49-46(31(2)61-64(49)62-48)60-59-39-19-9-32(28-38(39)53)27-33-10-20-42(45(29-33)73(54,67)68)63-22-24-70-25-23-63;1-23-12-18-31(41)34(20-23)43-40(53)37(36(52)25-8-5-4-6-9-25)57-29-11-7-10-28(21-29)49-59(54)58-30-17-19-33(32(42)22-30)45-46-35-24(2)47-51-39(35)44-38(48-51)26-13-15-27(16-14-26)50-60(3,55)56/h4-21,26,28-29,47,61H,22-25,27H2,1-3H3,(H,55,65)(H,56,66)(H2,54,67,68);4-22,37,47,49-50H,1-3H3,(H,43,53)/b60-59+;46-45+
• InChIKey: KAUZADLWASGXJR-IXCRWXOCSA-N
• XLogP: 17.39
• TPSA: 456.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1874.42
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide?

The IUPAC name of 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide (CID 136658194) is 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide.

What is the SMILES notation for 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide?

The canonical SMILES for 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide is COc1ccc(C)cc1NC(=O)C(Oc1ccc(C(=O)Nc2ccc(-c3nc4c(/N=N/c5ccc(Cc6ccc(N7CCOCC7)c(S(N)(=O)=O)c6)cc5F)c(C)[nH]n4n3)cc2)cc1)c1nc2ccccc2o1.Cc1ccc(Cl)c(NC(=O)C(Oc2cccc(NS(=O)Oc3ccc(/N=N/c4c(C)[nH]n5nc(-c6ccc(NS(C)(=O)=O)cc6)nc45)c(F)c3)c2)C(=O)c2ccccc2)c1.

What is the InChIKey of 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide?

The InChIKey is KAUZADLWASGXJR-IXCRWXOCSA-N. The full InChI is InChI=1S/C52H46FN11O8S.C40H33ClFN9O7S2/c1-30-8-21-43(69-3)41(26-30)56-51(66)47(52-57-40-6-4-5-7-44(40)72-52)71-37-17-13-35(14-18-37)50(65)55-36-15-11-34(12-16-36)48-58-49-46(31(2)61-64(49)62-48)60-59-39-19-9-32(28-38(39)53)27-33-10-20-42(45(29-33)73(54,67)68)63-22-24-70-25-23-63;1-23-12-18-31(41)34(20-23)43-40(53)37(36(52)25-8-5-4-6-9-25)57-29-11-7-10-28(21-29)49-59(54)58-30-17-19-33(32(42)22-30)45-46-35-24(2)47-51-39(35)44-38(48-51)26-13-15-27(16-14-26)50-60(3,55)56/h4-21,26,28-29,47,61H,22-25,27H2,1-3H3,(H,55,65)(H,56,66)(H2,54,67,68);4-22,37,47,49-50H,1-3H3,(H,43,53)/b60-59+;46-45+.

What are the key properties of 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide?

4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide has a molecular weight of 1874.42 g/mol, XLogP of 17.39, 30 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,3-benzoxazol-2-yl)-2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-N-[4-[7-[[2-fluoro-4-[(4-morpholin-4-yl-3-sulfamoylphenyl)methyl]phenyl]diazenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]benzamide;N-(2-chloro-5-methylphenyl)-2-[3-[[3-fluoro-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]phenoxy]sulfinylamino]phenoxy]-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 136658194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).