4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide

C20H19ClFN7O3 — CID 123642839

IUPAC4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
SMILESCNCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)nc1
InChIInChI=1S/C20H19ClFN7O3/c1-23-6-7-24-19(31)16-17(27-10-26-16)20(32)28-12-3-5-15(25-9-12)29-18(30)13-4-2-11(22)8-14(13)21/h2-5,8-10,23H,6-7H2,1H3,(H,24,31)(H,26,27)(H,28,32)(H,25,29,30)
InChIKeySLHBXVLHXCDTEE-UHFFFAOYSA-N
MW459.87 g/mol
LogP2.05
Rot. Bonds8

About 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide

4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 123642839) has the molecular formula C20H19ClFN7O3 and a molecular weight of 459.87 g/mol. Its IUPAC name is 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
PubChem CID123642839
Molecular FormulaC20H19ClFN7O3
Molecular Weight459.87 g/mol
Exact Mass459.12
IUPAC Name4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
SMILESCNCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)nc1
InChIInChI=1S/C20H19ClFN7O3/c1-23-6-7-24-19(31)16-17(27-10-26-16)20(32)28-12-3-5-15(25-9-12)29-18(30)13-4-2-11(22)8-14(13)21/h2-5,8-10,23H,6-7H2,1H3,(H,24,31)(H,26,27)(H,28,32)(H,25,29,30)
InChIKeySLHBXVLHXCDTEE-UHFFFAOYSA-N
XLogP2.05
TPSA140.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.87
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 144936528
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-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 145282625
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-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 153025754
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-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118424123
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419268
[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
CID 118424156
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-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419528

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide (CID 123642839) is 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide is CNCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)nc1.
What is the InChIKey of 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is SLHBXVLHXCDTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN7O3/c1-23-6-7-24-19(31)16-17(27-10-26-16)20(32)28-12-3-5-15(25-9-12)29-18(30)13-4-2-11(22)8-14(13)21/h2-5,8-10,23H,6-7H2,1H3,(H,24,31)(H,26,27)(H,28,32)(H,25,29,30).
What are the key properties of 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide?
4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 459.87 g/mol, XLogP of 2.05, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 123642839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).