5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide

C22H19BrFN3O4 — CID 112839716

IUPAC5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1F
InChIInChI=1S/C22H19BrFN3O4/c1-13-2-3-15(12-17(13)24)21(29)26-11-10-25-20(28)14-4-6-16(7-5-14)27-22(30)18-8-9-19(23)31-18/h2-9,12H,10-11H2,1H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyQUDDDAXSCARRAR-UHFFFAOYSA-N
MW488.31 g/mol
LogP3.90
Rot. Bonds7

About 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide

5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide (PubChem CID 112839716) has the molecular formula C22H19BrFN3O4 and a molecular weight of 488.31 g/mol. Its IUPAC name is 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide
PubChem CID112839716
Molecular FormulaC22H19BrFN3O4
Molecular Weight488.31 g/mol
Exact Mass487.05
IUPAC Name5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1F
InChIInChI=1S/C22H19BrFN3O4/c1-13-2-3-15(12-17(13)24)21(29)26-11-10-25-20(28)14-4-6-16(7-5-14)27-22(30)18-8-9-19(23)31-18/h2-9,12H,10-11H2,1H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyQUDDDAXSCARRAR-UHFFFAOYSA-N
XLogP3.90
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.31
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide 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

5-chloro-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]furan-2-carboxamide
CID 33329592
5-bromo-N-[4-[[4-(butylcarbamoyl)phenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 112841943
5-bromo-N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 730613
ethyl 4-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 703718
5-bromo-N-[4-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1047401
N-(3-bromo-4-fluorophenyl)-3-fluoro-4-methylbenzamide
CID 115661442
5-bromo-N-[2-[(4-methoxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 108537811
5-bromo-N-[4-(cyclopropylcarbamoyl)phenyl]furan-2-carboxamide
CID 51299744
5-bromo-N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310818
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26158861
5-bromo-N-(3-fluoro-4-hydroxyphenyl)furan-2-carboxamide
CID 64781074
5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55770830

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide (CID 112839716) is 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide is Cc1ccc(C(=O)NCCNC(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1F.
What is the InChIKey of 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is QUDDDAXSCARRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O4/c1-13-2-3-15(12-17(13)24)21(29)26-11-10-25-20(28)14-4-6-16(7-5-14)27-22(30)18-8-9-19(23)31-18/h2-9,12H,10-11H2,1H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 488.31 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 112839716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).