4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide

C60H68Cl4N14O10S2 — CID 153382629

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)C(CN(C)C/C=C/C(=O)Nc3cccc(S(=O)(=O)N4CCC(NC(=O)c5n[nH]c(C(C)C)c5NC(=O)c5c(Cl)cccc5Cl)CC4)c3)C2)c1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C60H68Cl4N14O10S2/c1-35(2)52-54(70-58(82)51-46(63)19-10-20-47(51)64)56(74-72-52)60(84)67-37-23-28-77(29-24-37)89(85,86)42-15-7-13-38(32-42)65-49(80)22-12-27-76(6)34-41-31-40(68-59(83)55-53(36(3)71-73-55)69-57(81)50-44(61)17-9-18-45(50)62)25-30-78(41)90(87,88)43-16-8-14-39(33-43)66-48(79)21-11-26-75(4)5/h7-22,32-33,35,37,40-41H,23-31,34H2,1-6H3,(H,65,80)(H,66,79)(H,67,84)(H,68,83)(H,69,81)(H,70,82)(H,71,73)(H,72,74)/b21-11+,22-12+
InChIKeyPSGOKDWXNVBQRF-XHQRYOPUSA-N
MW1351.24 g/mol
LogP8.40
Rot. Bonds23

About 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 153382629) has the molecular formula C60H68Cl4N14O10S2 and a molecular weight of 1351.24 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID153382629
Molecular FormulaC60H68Cl4N14O10S2
Molecular Weight1351.24 g/mol
Exact Mass1348.34
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)C(CN(C)C/C=C/C(=O)Nc3cccc(S(=O)(=O)N4CCC(NC(=O)c5n[nH]c(C(C)C)c5NC(=O)c5c(Cl)cccc5Cl)CC4)c3)C2)c1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C60H68Cl4N14O10S2/c1-35(2)52-54(70-58(82)51-46(63)19-10-20-47(51)64)56(74-72-52)60(84)67-37-23-28-77(29-24-37)89(85,86)42-15-7-13-38(32-42)65-49(80)22-12-27-76(6)34-41-31-40(68-59(83)55-53(36(3)71-73-55)69-57(81)50-44(61)17-9-18-45(50)62)25-30-78(41)90(87,88)43-16-8-14-39(33-43)66-48(79)21-11-26-75(4)5/h7-22,32-33,35,37,40-41H,23-31,34H2,1-6H3,(H,65,80)(H,66,79)(H,67,84)(H,68,83)(H,69,81)(H,70,82)(H,71,73)(H,72,74)/b21-11+,22-12+
InChIKeyPSGOKDWXNVBQRF-XHQRYOPUSA-N
XLogP8.40
TPSA313.20 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.24
LogP ≤ 58.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide with MolForge

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155541016
N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155548645
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862673
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-2-methylphenyl]-1H-pyrazole-3-carboxamide
CID 151563525
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862699
2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide
CID 158583853
4-[(2,6-dichlorobenzoyl)amino]-1-methylsulfonyl-N-piperidin-4-ylpyrazole-3-carboxamide
CID 171649605
4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155545447
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862674
bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane
CID 160548828
N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155561117
4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155518463

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide (CID 153382629) is 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)C(CN(C)C/C=C/C(=O)Nc3cccc(S(=O)(=O)N4CCC(NC(=O)c5n[nH]c(C(C)C)c5NC(=O)c5c(Cl)cccc5Cl)CC4)c3)C2)c1NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is PSGOKDWXNVBQRF-XHQRYOPUSA-N. The full InChI is InChI=1S/C60H68Cl4N14O10S2/c1-35(2)52-54(70-58(82)51-46(63)19-10-20-47(51)64)56(74-72-52)60(84)67-37-23-28-77(29-24-37)89(85,86)42-15-7-13-38(32-42)65-49(80)22-12-27-76(6)34-41-31-40(68-59(83)55-53(36(3)71-73-55)69-57(81)50-44(61)17-9-18-45(50)62)25-30-78(41)90(87,88)43-16-8-14-39(33-43)66-48(79)21-11-26-75(4)5/h7-22,32-33,35,37,40-41H,23-31,34H2,1-6H3,(H,65,80)(H,66,79)(H,67,84)(H,68,83)(H,69,81)(H,70,82)(H,71,73)(H,72,74)/b21-11+,22-12+.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide?
4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 1351.24 g/mol, XLogP of 8.40, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[2-[[[(E)-4-[3-[4-[[4-[(2,6-dichlorobenzoyl)amino]-5-propan-2-yl-1H-pyrazole-3-carbonyl]amino]piperidin-1-yl]sulfonylanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 153382629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).