1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

C43H52FN13O6S — CID 164738884

IUPAC1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
SMILESCCn1nc(C)c(C)c1C(=O)Nc1nc2cc(C(N)=O)cc(SC)c2n1C/C=C/Cn1c(NC(=O)c2c(F)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C43H52FN13O6S/c1-7-56-34(24(3)25(4)51-56)40(60)49-43-48-30-21-28(39(46)59)23-32(64-6)36(30)55(43)14-10-9-13-54-35-29(47-42(54)50-41(61)37-33(44)26(5)52-57(37)8-2)20-27(38(45)58)22-31(35)63-17-11-12-53-15-18-62-19-16-53/h9-10,20-23H,7-8,11-19H2,1-6H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b10-9+
InChIKeyWDXDIFIDHVMHMA-MDZDMXLPSA-N
MW898.04 g/mol
LogP4.66
Rot. Bonds18

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (PubChem CID 164738884) has the molecular formula C43H52FN13O6S and a molecular weight of 898.04 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
PubChem CID164738884
Molecular FormulaC43H52FN13O6S
Molecular Weight898.04 g/mol
Exact Mass897.39
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
SMILESCCn1nc(C)c(C)c1C(=O)Nc1nc2cc(C(N)=O)cc(SC)c2n1C/C=C/Cn1c(NC(=O)c2c(F)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C43H52FN13O6S/c1-7-56-34(24(3)25(4)51-56)40(60)49-43-48-30-21-28(39(46)59)23-32(64-6)36(30)55(43)14-10-9-13-54-35-29(47-42(54)50-41(61)37-33(44)26(5)52-57(37)8-2)20-27(38(45)58)22-31(35)63-17-11-12-53-15-18-62-19-16-53/h9-10,20-23H,7-8,11-19H2,1-6H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b10-9+
InChIKeyWDXDIFIDHVMHMA-MDZDMXLPSA-N
XLogP4.66
TPSA237.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.04
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (CID 164738884) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is CCn1nc(C)c(C)c1C(=O)Nc1nc2cc(C(N)=O)cc(SC)c2n1C/C=C/Cn1c(NC(=O)c2c(F)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The InChIKey is WDXDIFIDHVMHMA-MDZDMXLPSA-N. The full InChI is InChI=1S/C43H52FN13O6S/c1-7-56-34(24(3)25(4)51-56)40(60)49-43-48-30-21-28(39(46)59)23-32(64-6)36(30)55(43)14-10-9-13-54-35-29(47-42(54)50-41(61)37-33(44)26(5)52-57(37)8-2)20-27(38(45)58)22-31(35)63-17-11-12-53-15-18-62-19-16-53/h9-10,20-23H,7-8,11-19H2,1-6H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b10-9+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide has a molecular weight of 898.04 g/mol, XLogP of 4.66, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 164738884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).