N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide

C21H18ClFN4O3 — CID 55807504

IUPACN-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H18ClFN4O3/c1-12(2)24-20(29)16-8-3-13(22)11-18(16)25-21(30)17-9-10-19(28)27(26-17)15-6-4-14(23)5-7-15/h3-12H,1-2H3,(H,24,29)(H,25,30)
InChIKeyJFFUMPGWWSNDEB-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.42
Rot. Bonds5

About N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide

N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 55807504) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID55807504
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC NameN-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H18ClFN4O3/c1-12(2)24-20(29)16-8-3-13(22)11-18(16)25-21(30)17-9-10-19(28)27(26-17)15-6-4-14(23)5-7-15/h3-12H,1-2H3,(H,24,29)(H,25,30)
InChIKeyJFFUMPGWWSNDEB-UHFFFAOYSA-N
XLogP3.42
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 24662064
(2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid
CID 119194132
N-[2-(cyclopropylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55631027
N-[2-(4-chlorophenyl)sulfanylethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55633633
N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 136523539
4-chloro-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 55877331
N-[5-chloro-2-(4-methylphenoxy)phenyl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 52572154
1-(4-fluorophenyl)-N-[2-(methylamino)propyl]-6-oxopyridazine-3-carboxamide;hydrochloride
CID 120832876
1-(4-fluorophenyl)-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide
CID 55630701
methyl 1-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 51114145
N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55632249
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55950631

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide (CID 55807504) is N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide is CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is JFFUMPGWWSNDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c1-12(2)24-20(29)16-8-3-13(22)11-18(16)25-21(30)17-9-10-19(28)27(26-17)15-6-4-14(23)5-7-15/h3-12H,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 428.85 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55807504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).