2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide

C46H53N15O5 — CID 164628783

IUPAC2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncc[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(-c3ncc[nH]3)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C46H53N15O5/c1-6-60-35(23-29(3)55-60)43(62)53-45-51-33-25-31(41-47-11-12-48-41)27-37(64-5)39(33)58(45)16-8-9-17-59-40-34(52-46(59)54-44(63)36-24-30(4)56-61(36)7-2)26-32(42-49-13-14-50-42)28-38(40)66-20-10-15-57-18-21-65-22-19-57/h8-9,11-14,23-28H,6-7,10,15-22H2,1-5H3,(H,47,48)(H,49,50)(H,51,53,62)(H,52,54,63)/b9-8+
InChIKeyMSMWMHBGCZXURC-CMDGGOBGSA-N
MW896.03 g/mol
LogP6.09
Rot. Bonds18

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

2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide (PubChem CID 164628783) has the molecular formula C46H53N15O5 and a molecular weight of 896.03 g/mol. Its IUPAC name is 2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide
PubChem CID164628783
Molecular FormulaC46H53N15O5
Molecular Weight896.03 g/mol
Exact Mass895.44
IUPAC Name2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncc[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(-c3ncc[nH]3)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C46H53N15O5/c1-6-60-35(23-29(3)55-60)43(62)53-45-51-33-25-31(41-47-11-12-48-41)27-37(64-5)39(33)58(45)16-8-9-17-59-40-34(52-46(59)54-44(63)36-24-30(4)56-61(36)7-2)26-32(42-49-13-14-50-42)28-38(40)66-20-10-15-57-18-21-65-22-19-57/h8-9,11-14,23-28H,6-7,10,15-22H2,1-5H3,(H,47,48)(H,49,50)(H,51,53,62)(H,52,54,63)/b9-8+
InChIKeyMSMWMHBGCZXURC-CMDGGOBGSA-N
XLogP6.09
TPSA217.77 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.03
LogP ≤ 56.09
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 2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide (CID 164628783) is 2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncc[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(-c3ncc[nH]3)cc(OCCCN3CCOCC3)c21.
What is the InChIKey of 2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide?
The InChIKey is MSMWMHBGCZXURC-CMDGGOBGSA-N. The full InChI is InChI=1S/C46H53N15O5/c1-6-60-35(23-29(3)55-60)43(62)53-45-51-33-25-31(41-47-11-12-48-41)27-37(64-5)39(33)58(45)16-8-9-17-59-40-34(52-46(59)54-44(63)36-24-30(4)56-61(36)7-2)26-32(42-49-13-14-50-42)28-38(40)66-20-10-15-57-18-21-65-22-19-57/h8-9,11-14,23-28H,6-7,10,15-22H2,1-5H3,(H,47,48)(H,49,50)(H,51,53,62)(H,52,54,63)/b9-8+.
What are the key properties of 2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide?
2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide has a molecular weight of 896.03 g/mol, XLogP of 6.09, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-(1H-imidazol-2-yl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-5-(1H-imidazol-2-yl)-7-methoxybenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164628783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).