N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide

C34H33ClF2N8O5S — CID 76749631

IUPACN-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide
SMILESCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)[nH]c(CN(C)C(=O)c2cnc(F)nc2F)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C34H33ClF2N8O5S/c1-19-27(16-24-23-15-22(8-9-26(23)40-31(24)46)51(49,50)44(4)21-7-5-6-20(35)14-21)39-28(29(19)33(48)45-12-10-42(2)11-13-45)18-43(3)32(47)25-17-38-34(37)41-30(25)36/h5-9,14-17,39H,10-13,18H2,1-4H3,(H,40,46)
InChIKeyDUBATHZLLFKWFP-UHFFFAOYSA-N
MW739.21 g/mol
LogP4.02
Rot. Bonds8

About N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide

N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide (PubChem CID 76749631) has the molecular formula C34H33ClF2N8O5S and a molecular weight of 739.21 g/mol. Its IUPAC name is N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide
PubChem CID76749631
Molecular FormulaC34H33ClF2N8O5S
Molecular Weight739.21 g/mol
Exact Mass738.20
IUPAC NameN-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide
SMILESCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)[nH]c(CN(C)C(=O)c2cnc(F)nc2F)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C34H33ClF2N8O5S/c1-19-27(16-24-23-15-22(8-9-26(23)40-31(24)46)51(49,50)44(4)21-7-5-6-20(35)14-21)39-28(29(19)33(48)45-12-10-42(2)11-13-45)18-43(3)32(47)25-17-38-34(37)41-30(25)36/h5-9,14-17,39H,10-13,18H2,1-4H3,(H,40,46)
InChIKeyDUBATHZLLFKWFP-UHFFFAOYSA-N
XLogP4.02
TPSA151.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.21
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide with MolForge

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Related Compounds

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CID 166081426
US20240417387, Example 027
CID 171775406
(R,E)-N-(4-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118025506
3-[1-[6-chloro-1-(3,5-difluorophenyl)sulfonylindole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
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N-[[5-[(Z)-[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide
CID 58263781
N-[3-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 68105005
N-[[5-[(Z)-[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-6,7-dihydro-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide
CID 68400017
5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide
CID 76900817
[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl-(2,4-difluoropyrimidine-5-carbonyl)-dimethylazanium
CID 123290439
6-chloro-5-fluoro-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130408625
6-chloro-4-fluoro-1-methyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130420743
4-[4-[5-[(3-chlorophenyl)-methylsulfamoyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxoindol-1-yl]-7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-4-ium-2-yl]-2-fluoro-N-methylbenzamide
CID 137100736

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide (CID 76749631) is N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide is Cc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)[nH]c(CN(C)C(=O)c2cnc(F)nc2F)c1C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide?
The InChIKey is DUBATHZLLFKWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF2N8O5S/c1-19-27(16-24-23-15-22(8-9-26(23)40-31(24)46)51(49,50)44(4)21-7-5-6-20(35)14-21)39-28(29(19)33(48)45-12-10-42(2)11-13-45)18-43(3)32(47)25-17-38-34(37)41-30(25)36/h5-9,14-17,39H,10-13,18H2,1-4H3,(H,40,46).
What are the key properties of N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide?
N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide has a molecular weight of 739.21 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methyl]-2,4-difluoro-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 76749631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).