3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide

C49H50N10O2 — CID 154681706

IUPAC3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide
SMILESCCc1cc(-c2cnc(NC(=O)c3cccc(Cn4cccn4)c3)n2C)c(C)cc1Cn1cc(Cc2cccc(C(=O)Nc3ncc(-c4cc(C)c(C)cc4C)n3C)c2)cn1
InChIInChI=1S/C49H50N10O2/c1-8-38-24-43(45-27-51-49(57(45)7)55-47(61)40-15-10-13-36(23-40)28-58-17-11-16-52-58)34(5)19-41(38)30-59-29-37(25-53-59)21-35-12-9-14-39(22-35)46(60)54-48-50-26-44(56(48)6)42-20-32(3)31(2)18-33(42)4/h9-20,22-27,29H,8,21,28,30H2,1-7H3,(H,50,54,60)(H,51,55,61)
InChIKeyQFUMTFNPJPCYAH-UHFFFAOYSA-N
MW811.01 g/mol
LogP8.87
Rot. Bonds13

About 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide

3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide (PubChem CID 154681706) has the molecular formula C49H50N10O2 and a molecular weight of 811.01 g/mol. Its IUPAC name is 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide
PubChem CID154681706
Molecular FormulaC49H50N10O2
Molecular Weight811.01 g/mol
Exact Mass810.41
IUPAC Name3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide
SMILESCCc1cc(-c2cnc(NC(=O)c3cccc(Cn4cccn4)c3)n2C)c(C)cc1Cn1cc(Cc2cccc(C(=O)Nc3ncc(-c4cc(C)c(C)cc4C)n3C)c2)cn1
InChIInChI=1S/C49H50N10O2/c1-8-38-24-43(45-27-51-49(57(45)7)55-47(61)40-15-10-13-36(23-40)28-58-17-11-16-52-58)34(5)19-41(38)30-59-29-37(25-53-59)21-35-12-9-14-39(22-35)46(60)54-48-50-26-44(56(48)6)42-20-32(3)31(2)18-33(42)4/h9-20,22-27,29H,8,21,28,30H2,1-7H3,(H,50,54,60)(H,51,55,61)
InChIKeyQFUMTFNPJPCYAH-UHFFFAOYSA-N
XLogP8.87
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.01
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide?
The IUPAC name of 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide (CID 154681706) is 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide.
What is the SMILES notation for 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide?
The canonical SMILES for 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide is CCc1cc(-c2cnc(NC(=O)c3cccc(Cn4cccn4)c3)n2C)c(C)cc1Cn1cc(Cc2cccc(C(=O)Nc3ncc(-c4cc(C)c(C)cc4C)n3C)c2)cn1.
What is the InChIKey of 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide?
The InChIKey is QFUMTFNPJPCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N10O2/c1-8-38-24-43(45-27-51-49(57(45)7)55-47(61)40-15-10-13-36(23-40)28-58-17-11-16-52-58)34(5)19-41(38)30-59-29-37(25-53-59)21-35-12-9-14-39(22-35)46(60)54-48-50-26-44(56(48)6)42-20-32(3)31(2)18-33(42)4/h9-20,22-27,29H,8,21,28,30H2,1-7H3,(H,50,54,60)(H,51,55,61).
What are the key properties of 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide?
3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide has a molecular weight of 811.01 g/mol, XLogP of 8.87, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[2-ethyl-5-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]pyrazol-4-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide is sourced from PubChem (CID 154681706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).