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

C47H47FN10O3 — CID 154681649

IUPAC3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide
SMILESCc1cc(C)c(-c2cnc(NC(=O)c3cccc(CN4CCN(Cc5cc(F)c(-c6cnc(NC(=O)c7cccc(Cn8cccn8)c7)n6C)cc5C)C4=O)c3)n2C)cc1C
InChIInChI=1S/C47H47FN10O3/c1-29-18-32(4)38(19-30(29)2)41-24-49-45(54(41)5)52-43(59)35-12-7-10-33(21-35)26-56-16-17-57(47(56)61)28-37-23-40(48)39(20-31(37)3)42-25-50-46(55(42)6)53-44(60)36-13-8-11-34(22-36)27-58-15-9-14-51-58/h7-15,18-25H,16-17,26-28H2,1-6H3,(H,49,52,59)(H,50,53,60)
InChIKeyTYBOPNUSMSIILX-UHFFFAOYSA-N
MW818.96 g/mol
LogP8.05
Rot. Bonds12

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

3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide (PubChem CID 154681649) has the molecular formula C47H47FN10O3 and a molecular weight of 818.96 g/mol. Its IUPAC name is 3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide
PubChem CID154681649
Molecular FormulaC47H47FN10O3
Molecular Weight818.96 g/mol
Exact Mass818.38
IUPAC Name3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide
SMILESCc1cc(C)c(-c2cnc(NC(=O)c3cccc(CN4CCN(Cc5cc(F)c(-c6cnc(NC(=O)c7cccc(Cn8cccn8)c7)n6C)cc5C)C4=O)c3)n2C)cc1C
InChIInChI=1S/C47H47FN10O3/c1-29-18-32(4)38(19-30(29)2)41-24-49-45(54(41)5)52-43(59)35-12-7-10-33(21-35)26-56-16-17-57(47(56)61)28-37-23-40(48)39(20-31(37)3)42-25-50-46(55(42)6)53-44(60)36-13-8-11-34(22-36)27-58-15-9-14-51-58/h7-15,18-25H,16-17,26-28H2,1-6H3,(H,49,52,59)(H,50,53,60)
InChIKeyTYBOPNUSMSIILX-UHFFFAOYSA-N
XLogP8.05
TPSA135.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.96
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-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-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide?
The IUPAC name of 3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide (CID 154681649) is 3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide.
What is the SMILES notation for 3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide?
The canonical SMILES for 3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide is Cc1cc(C)c(-c2cnc(NC(=O)c3cccc(CN4CCN(Cc5cc(F)c(-c6cnc(NC(=O)c7cccc(Cn8cccn8)c7)n6C)cc5C)C4=O)c3)n2C)cc1C.
What is the InChIKey of 3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide?
The InChIKey is TYBOPNUSMSIILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47FN10O3/c1-29-18-32(4)38(19-30(29)2)41-24-49-45(54(41)5)52-43(59)35-12-7-10-33(21-35)26-56-16-17-57(47(56)61)28-37-23-40(48)39(20-31(37)3)42-25-50-46(55(42)6)53-44(60)36-13-8-11-34(22-36)27-58-15-9-14-51-58/h7-15,18-25H,16-17,26-28H2,1-6H3,(H,49,52,59)(H,50,53,60).
What are the key properties of 3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide?
3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide has a molecular weight of 818.96 g/mol, XLogP of 8.05, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[5-fluoro-2-methyl-4-[3-methyl-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]imidazol-4-yl]phenyl]methyl]-2-oxoimidazolidin-1-yl]methyl]-N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]benzamide is sourced from PubChem (CID 154681649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).