4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide

C20H15FN6O3 — CID 123304077

IUPAC4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
SMILESCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2cc(F)cc(C#N)c2)cc1
InChIInChI=1S/C20H15FN6O3/c1-23-19(29)16-17(25-10-24-16)20(30)27-15-4-2-14(3-5-15)26-18(28)12-6-11(9-22)7-13(21)8-12/h2-8,10H,1H3,(H,23,29)(H,24,25)(H,26,28)(H,27,30)
InChIKeyOEEHTSFOTKGGEU-UHFFFAOYSA-N
MW406.38 g/mol
LogP2.28
Rot. Bonds5

About 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide (PubChem CID 123304077) has the molecular formula C20H15FN6O3 and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
PubChem CID123304077
Molecular FormulaC20H15FN6O3
Molecular Weight406.38 g/mol
Exact Mass406.12
IUPAC Name4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
SMILESCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2cc(F)cc(C#N)c2)cc1
InChIInChI=1S/C20H15FN6O3/c1-23-19(29)16-17(25-10-24-16)20(30)27-15-4-2-14(3-5-15)26-18(28)12-6-11(9-22)7-13(21)8-12/h2-8,10H,1H3,(H,23,29)(H,24,25)(H,26,28)(H,27,30)
InChIKeyOEEHTSFOTKGGEU-UHFFFAOYSA-N
XLogP2.28
TPSA139.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[4-[(3,5-dichlorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 123530024
4-N-[4-[(4-methoxybenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424134
5-N-methyl-4-N-(4-nitrophenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736407
4-N-[4-[(3-chloropyrazine-2-carbonyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 134232339
4-N-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424005
4-N-[4-[(2,5-dichlorothiophene-3-carbonyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424105
4-N-[4-[(2,4-dichlorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424076
4-N-[4-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 123410514
4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-(2-methylpropyl)-1H-imidazole-4,5-dicarboxamide
CID 118419725
4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-(2-hydroxyethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419689
4-N-[4-[(2-fluoro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424089
4-N-[4-[(2-chloro-5-methoxybenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424146

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide (CID 123304077) is 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide is CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2cc(F)cc(C#N)c2)cc1.
What is the InChIKey of 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide?
The InChIKey is OEEHTSFOTKGGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O3/c1-23-19(29)16-17(25-10-24-16)20(30)27-15-4-2-14(3-5-15)26-18(28)12-6-11(9-22)7-13(21)8-12/h2-8,10H,1H3,(H,23,29)(H,24,25)(H,26,28)(H,27,30).
What are the key properties of 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide has a molecular weight of 406.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3-cyano-5-fluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 123304077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).