4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide

C27H30ClFN6O3 — CID 123806539

IUPAC4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCN2CCCC2)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C27H30ClFN6O3/c28-22-16-18(29)6-11-21(22)25(36)33-19-7-9-20(10-8-19)34-27(38)24-23(31-17-32-24)26(37)30-12-2-1-3-13-35-14-4-5-15-35/h6-11,16-17H,1-5,12-15H2,(H,30,37)(H,31,32)(H,33,36)(H,34,38)
InChIKeyOOWBOYHKKNEHKM-UHFFFAOYSA-N
MW541.03 g/mol
LogP4.70
Rot. Bonds11

About 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 123806539) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
PubChem CID123806539
Molecular FormulaC27H30ClFN6O3
Molecular Weight541.03 g/mol
Exact Mass540.21
IUPAC Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCN2CCCC2)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C27H30ClFN6O3/c28-22-16-18(29)6-11-21(22)25(36)33-19-7-9-20(10-8-19)34-27(38)24-23(31-17-32-24)26(37)30-12-2-1-3-13-35-14-4-5-15-35/h6-11,16-17H,1-5,12-15H2,(H,30,37)(H,31,32)(H,33,36)(H,34,38)
InChIKeyOOWBOYHKKNEHKM-UHFFFAOYSA-N
XLogP4.70
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-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

[1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite
CID 118424150
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118424123
[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-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-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419458
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-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419131
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118418927
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-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide
CID 159396048
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-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 144936528

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide (CID 123806539) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide is O=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCN2CCCC2)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is OOWBOYHKKNEHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c28-22-16-18(29)6-11-21(22)25(36)33-19-7-9-20(10-8-19)34-27(38)24-23(31-17-32-24)26(37)30-12-2-1-3-13-35-14-4-5-15-35/h6-11,16-17H,1-5,12-15H2,(H,30,37)(H,31,32)(H,33,36)(H,34,38).
What are the key properties of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 541.03 g/mol, XLogP of 4.70, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 123806539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).