N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C22H18F4N4O3 — CID 55974052

IUPACN-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCNC(=O)c2ccccc2F)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H18F4N4O3/c1-13-12-18(31)19(29-30(13)17-9-5-3-7-15(17)22(24,25)26)21(33)28-11-10-27-20(32)14-6-2-4-8-16(14)23/h2-9,12H,10-11H2,1H3,(H,27,32)(H,28,33)
InChIKeyMABRLQRZZQVGCN-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.86
Rot. Bonds6

About N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 55974052) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID55974052
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC NameN-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCNC(=O)c2ccccc2F)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H18F4N4O3/c1-13-12-18(31)19(29-30(13)17-9-5-3-7-15(17)22(24,25)26)21(33)28-11-10-27-20(32)14-6-2-4-8-16(14)23/h2-9,12H,10-11H2,1H3,(H,27,32)(H,28,33)
InChIKeyMABRLQRZZQVGCN-UHFFFAOYSA-N
XLogP2.86
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037
N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119494839
6-methyl-4-oxo-N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 18208505
N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55805670
N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 56558876
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide
CID 55545731
6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 48731183
N-(2-carbamoylphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 60606233
N-(furan-2-ylmethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8867854
6-methyl-4-oxo-N-(2-quinolin-8-ylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 39317701

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 55974052) is N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCCNC(=O)c2ccccc2F)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is MABRLQRZZQVGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c1-13-12-18(31)19(29-30(13)17-9-5-3-7-15(17)22(24,25)26)21(33)28-11-10-27-20(32)14-6-2-4-8-16(14)23/h2-9,12H,10-11H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 55974052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).