1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C42H49N13O6 — CID 164612552

IUPAC1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C#N)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C42H49N13O6/c1-6-54-32(19-26(3)49-54)39(57)47-41-45-30-21-28(25-43)22-35(61-16-10-11-51-14-17-60-18-15-51)37(30)53(41)13-9-8-12-52-36-31(23-29(38(44)56)24-34(36)59-5)46-42(52)48-40(58)33-20-27(4)50-55(33)7-2/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,44,56)(H,45,47,57)(H,46,48,58)/b9-8+
InChIKeySHIRCBYNJLJLBL-CMDGGOBGSA-N
MW831.94 g/mol
LogP4.28
Rot. Bonds17

About 1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 164612552) has the molecular formula C42H49N13O6 and a molecular weight of 831.94 g/mol. Its IUPAC name is 1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
PubChem CID164612552
Molecular FormulaC42H49N13O6
Molecular Weight831.94 g/mol
Exact Mass831.39
IUPAC Name1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C#N)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C42H49N13O6/c1-6-54-32(19-26(3)49-54)39(57)47-41-45-30-21-28(25-43)22-35(61-16-10-11-51-14-17-60-18-15-51)37(30)53(41)13-9-8-12-52-36-31(23-29(38(44)56)24-34(36)59-5)46-42(52)48-40(58)33-20-27(4)50-55(33)7-2/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,44,56)(H,45,47,57)(H,46,48,58)/b9-8+
InChIKeySHIRCBYNJLJLBL-CMDGGOBGSA-N
XLogP4.28
TPSA227.29 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.94
LogP ≤ 54.28
H-Bond Donors ≤ 53
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-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 164612552) is 1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C#N)cc(OCCCN3CCOCC3)c21.
What is the InChIKey of 1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is SHIRCBYNJLJLBL-CMDGGOBGSA-N. The full InChI is InChI=1S/C42H49N13O6/c1-6-54-32(19-26(3)49-54)39(57)47-41-45-30-21-28(25-43)22-35(61-16-10-11-51-14-17-60-18-15-51)37(30)53(41)13-9-8-12-52-36-31(23-29(38(44)56)24-34(36)59-5)46-42(52)48-40(58)33-20-27(4)50-55(33)7-2/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,44,56)(H,45,47,57)(H,46,48,58)/b9-8+.
What are the key properties of 1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 831.94 g/mol, XLogP of 4.28, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 164612552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).