4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide

C17H12ClFN4O — CID 67961427

IUPAC4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3cc(F)ccc3Cl)c2c1
InChIInChI=1S/C17H12ClFN4O/c18-14-3-2-10(19)8-12(14)11-5-6-22-15-4-1-9(7-13(11)15)16(24)23-17(20)21/h1-8H,(H4,20,21,23,24)
InChIKeyKRPLCTRVWGMGMU-UHFFFAOYSA-N
MW342.76 g/mol
LogP3.11
Rot. Bonds2

About 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide

4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide (PubChem CID 67961427) has the molecular formula C17H12ClFN4O and a molecular weight of 342.76 g/mol. Its IUPAC name is 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
PubChem CID67961427
Molecular FormulaC17H12ClFN4O
Molecular Weight342.76 g/mol
Exact Mass342.07
IUPAC Name4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3cc(F)ccc3Cl)c2c1
InChIInChI=1S/C17H12ClFN4O/c18-14-3-2-10(19)8-12(14)11-5-6-22-15-4-1-9(7-13(11)15)16(24)23-17(20)21/h1-8H,(H4,20,21,23,24)
InChIKeyKRPLCTRVWGMGMU-UHFFFAOYSA-N
XLogP3.11
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-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

4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961380
N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide
CID 67961378
N-(diaminomethylidene)-4-(2,6-dichlorophenyl)quinoline-6-carboxamide
CID 67961386
4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961379
methyl 4-(2-chloro-5-fluorophenyl)quinoline-6-carboxylate
CID 67961079
N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
CID 67961392
1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923444
3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide
CID 67961452
6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide
CID 67961397
8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553503
4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide
CID 67961420
N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
CID 88533346

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
The IUPAC name of 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide (CID 67961427) is 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide.
What is the SMILES notation for 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
The canonical SMILES for 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide is NC(N)=NC(=O)c1ccc2nccc(-c3cc(F)ccc3Cl)c2c1.
What is the InChIKey of 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
The InChIKey is KRPLCTRVWGMGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O/c18-14-3-2-10(19)8-12(14)11-5-6-22-15-4-1-9(7-13(11)15)16(24)23-17(20)21/h1-8H,(H4,20,21,23,24).
What are the key properties of 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide has a molecular weight of 342.76 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide is sourced from PubChem (CID 67961427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).