N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide

C100H116F3N23O13S3 — CID 87089638

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccccc5)c4C(F)(F)F)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccccc5)c4CCN4CCOCC4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C5CCNCC5)c4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C37H44N8O5S.C32H32F3N7O4S.C31H40N8O4S/c1-25-12-13-26(36(46)39-30-21-27(37(2,3)4)22-31(35(30)49-5)41-51(6,47)48)20-34(25)44-24-32(40-42-44)29-23-38-45(28-10-8-7-9-11-28)33(29)14-15-43-16-18-50-19-17-43;1-19-12-13-20(30(43)37-24-15-21(31(2,3)4)16-25(28(24)46-5)39-47(6,44)45)14-27(19)41-18-26(38-40-41)23-17-36-42(29(23)32(33,34)35)22-10-8-7-9-11-22;1-19-8-9-21(30(40)34-25-15-22(31(3,4)5)16-26(29(25)43-6)36-44(7,41)42)14-28(19)38-18-27(35-37-38)24-17-33-39(20(24)2)23-10-12-32-13-11-23/h7-13,20-24,41H,14-19H2,1-6H3,(H,39,46);7-18,39H,1-6H3,(H,37,43);8-9,14-18,23,32,36H,10-13H2,1-7H3,(H,34,40)
InChIKeyXVYVVZQJHYYMJV-UHFFFAOYSA-N
MW2001.37 g/mol
LogP16.21
Rot. Bonds27

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide (PubChem CID 87089638) has the molecular formula C100H116F3N23O13S3 and a molecular weight of 2001.37 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide
PubChem CID87089638
Molecular FormulaC100H116F3N23O13S3
Molecular Weight2001.37 g/mol
Exact Mass1999.82
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccccc5)c4C(F)(F)F)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccccc5)c4CCN4CCOCC4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C5CCNCC5)c4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C37H44N8O5S.C32H32F3N7O4S.C31H40N8O4S/c1-25-12-13-26(36(46)39-30-21-27(37(2,3)4)22-31(35(30)49-5)41-51(6,47)48)20-34(25)44-24-32(40-42-44)29-23-38-45(28-10-8-7-9-11-28)33(29)14-15-43-16-18-50-19-17-43;1-19-12-13-20(30(43)37-24-15-21(31(2,3)4)16-25(28(24)46-5)39-47(6,44)45)14-27(19)41-18-26(38-40-41)23-17-36-42(29(23)32(33,34)35)22-10-8-7-9-11-22;1-19-8-9-21(30(40)34-25-15-22(31(3,4)5)16-26(29(25)43-6)36-44(7,41)42)14-28(19)38-18-27(35-37-38)24-17-33-39(20(24)2)23-10-12-32-13-11-23/h7-13,20-24,41H,14-19H2,1-6H3,(H,39,46);7-18,39H,1-6H3,(H,37,43);8-9,14-18,23,32,36H,10-13H2,1-7H3,(H,34,40)
InChIKeyXVYVVZQJHYYMJV-UHFFFAOYSA-N
XLogP16.21
TPSA423.59 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002001.37
LogP ≤ 516.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Analyze N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide (CID 87089638) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccccc5)c4C(F)(F)F)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccccc5)c4CCN4CCOCC4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C5CCNCC5)c4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide?
The InChIKey is XVYVVZQJHYYMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O5S.C32H32F3N7O4S.C31H40N8O4S/c1-25-12-13-26(36(46)39-30-21-27(37(2,3)4)22-31(35(30)49-5)41-51(6,47)48)20-34(25)44-24-32(40-42-44)29-23-38-45(28-10-8-7-9-11-28)33(29)14-15-43-16-18-50-19-17-43;1-19-12-13-20(30(43)37-24-15-21(31(2,3)4)16-25(28(24)46-5)39-47(6,44)45)14-27(19)41-18-26(38-40-41)23-17-36-42(29(23)32(33,34)35)22-10-8-7-9-11-22;1-19-8-9-21(30(40)34-25-15-22(31(3,4)5)16-26(29(25)43-6)36-44(7,41)42)14-28(19)38-18-27(35-37-38)24-17-33-39(20(24)2)23-10-12-32-13-11-23/h7-13,20-24,41H,14-19H2,1-6H3,(H,39,46);7-18,39H,1-6H3,(H,37,43);8-9,14-18,23,32,36H,10-13H2,1-7H3,(H,34,40).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide has a molecular weight of 2001.37 g/mol, XLogP of 16.21, 27 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[5-(2-morpholin-4-ylethyl)-1-phenylpyrazol-4-yl]triazol-1-yl]benzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 87089638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).