N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C54H64F6N10O9S3 — CID 167273055

IUPACN-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C=C(F)F)CC3)cc2N2CCC3(CC3)C(c3cc(NC(=O)c4ccc(NS(=O)(=O)CCO)cc4N4CCC(=C(F)F)CC4)cc(S(=O)(=O)NC(C)(C)C)c3)C2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C54H64F6N10O9S3/c1-33-25-46(64-50(61-33)69-21-16-54(59,60)17-22-69)63-49(73)41-8-6-37(66-82(78,79)53(13-14-53)31-45(55)56)30-44(41)70-20-15-52(11-12-52)42(32-70)35-26-38(28-39(27-35)81(76,77)67-51(2,3)4)62-48(72)40-7-5-36(65-80(74,75)24-23-71)29-43(40)68-18-9-34(10-19-68)47(57)58/h5-8,25-31,42,65-67,71H,9-24,32H2,1-4H3,(H,62,72)(H,61,63,64,73)
InChIKeyRMPOLLOZVJZNCQ-UHFFFAOYSA-N
MW1207.36 g/mol
LogP8.92
Rot. Bonds18

About N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 167273055) has the molecular formula C54H64F6N10O9S3 and a molecular weight of 1207.36 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID167273055
Molecular FormulaC54H64F6N10O9S3
Molecular Weight1207.36 g/mol
Exact Mass1206.39
IUPAC NameN-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C=C(F)F)CC3)cc2N2CCC3(CC3)C(c3cc(NC(=O)c4ccc(NS(=O)(=O)CCO)cc4N4CCC(=C(F)F)CC4)cc(S(=O)(=O)NC(C)(C)C)c3)C2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C54H64F6N10O9S3/c1-33-25-46(64-50(61-33)69-21-16-54(59,60)17-22-69)63-49(73)41-8-6-37(66-82(78,79)53(13-14-53)31-45(55)56)30-44(41)70-20-15-52(11-12-52)42(32-70)35-26-38(28-39(27-35)81(76,77)67-51(2,3)4)62-48(72)40-7-5-36(65-80(74,75)24-23-71)29-43(40)68-18-9-34(10-19-68)47(57)58/h5-8,25-31,42,65-67,71H,9-24,32H2,1-4H3,(H,62,72)(H,61,63,64,73)
InChIKeyRMPOLLOZVJZNCQ-UHFFFAOYSA-N
XLogP8.92
TPSA252.44 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001207.36
LogP ≤ 58.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide with MolForge

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171484615
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170950389
2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 167273029
N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 154609113
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[[(2S)-2-hydroxypropyl]sulfonylamino]benzamide
CID 154609157
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide
CID 163979834
N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide
CID 167272304
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(1-hydroxypropan-2-ylsulfonylamino)benzamide
CID 155011477
2-[(1S,6R)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptan-3-yl]-N-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170950168
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 147370060
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 154955844
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331771

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 167273055) is N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C=C(F)F)CC3)cc2N2CCC3(CC3)C(c3cc(NC(=O)c4ccc(NS(=O)(=O)CCO)cc4N4CCC(=C(F)F)CC4)cc(S(=O)(=O)NC(C)(C)C)c3)C2)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is RMPOLLOZVJZNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64F6N10O9S3/c1-33-25-46(64-50(61-33)69-21-16-54(59,60)17-22-69)63-49(73)41-8-6-37(66-82(78,79)53(13-14-53)31-45(55)56)30-44(41)70-20-15-52(11-12-52)42(32-70)35-26-38(28-39(27-35)81(76,77)67-51(2,3)4)62-48(72)40-7-5-36(65-80(74,75)24-23-71)29-43(40)68-18-9-34(10-19-68)47(57)58/h5-8,25-31,42,65-67,71H,9-24,32H2,1-4H3,(H,62,72)(H,61,63,64,73).
What are the key properties of N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 1207.36 g/mol, XLogP of 8.92, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfamoyl)-5-[6-[5-[[1-(2,2-difluoroethenyl)cyclopropyl]sulfonylamino]-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]phenyl]-6-azaspiro[2.5]octan-8-yl]phenyl]-2-[4-(difluoromethylidene)piperidin-1-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 167273055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).