4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide

C21H22ClFN8O3 — CID 144936528

IUPAC4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
SMILESCNC(N)(N)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H22ClFN8O3/c1-26-21(24,25)9-27-19(33)16-17(29-10-28-16)20(34)31-13-5-3-12(4-6-13)30-18(32)14-7-2-11(23)8-15(14)22/h2-8,10,26H,9,24-25H2,1H3,(H,27,33)(H,28,29)(H,30,32)(H,31,34)
InChIKeyTUBDOCVCNQHACT-UHFFFAOYSA-N
MW488.91 g/mol
LogP1.23
Rot. Bonds8

About 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 144936528) has the molecular formula C21H22ClFN8O3 and a molecular weight of 488.91 g/mol. Its IUPAC name is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
PubChem CID144936528
Molecular FormulaC21H22ClFN8O3
Molecular Weight488.91 g/mol
Exact Mass488.15
IUPAC Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
SMILESCNC(N)(N)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H22ClFN8O3/c1-26-21(24,25)9-27-19(33)16-17(29-10-28-16)20(34)31-13-5-3-12(4-6-13)30-18(32)14-7-2-11(23)8-15(14)22/h2-8,10,26H,9,24-25H2,1H3,(H,27,33)(H,28,29)(H,30,32)(H,31,34)
InChIKeyTUBDOCVCNQHACT-UHFFFAOYSA-N
XLogP1.23
TPSA180.05 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.91
LogP ≤ 51.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 145282625
4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 123642839
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
CID 145282639
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419528
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
CID 123806539
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419268
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-[2-(dimethylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118424178
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 153025754
4-N-[4-[(2,4-dichlorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424076
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide
CID 123671159
4-N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424117
[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
CID 118424156

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide (CID 144936528) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide is CNC(N)(N)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is TUBDOCVCNQHACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN8O3/c1-26-21(24,25)9-27-19(33)16-17(29-10-28-16)20(34)31-13-5-3-12(4-6-13)30-18(32)14-7-2-11(23)8-15(14)22/h2-8,10,26H,9,24-25H2,1H3,(H,27,33)(H,28,29)(H,30,32)(H,31,34).
What are the key properties of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 488.91 g/mol, XLogP of 1.23, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 144936528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).