N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C21H17F3N4O4 — CID 55783094

IUPACN-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O
InChIInChI=1S/C21H17F3N4O4/c1-11-9-16(29)18(27-28(11)15-6-4-3-5-13(15)21(22,23)24)20(31)26-14-10-12(19(25)30)7-8-17(14)32-2/h3-10H,1-2H3,(H2,25,30)(H,26,31)
InChIKeyDIVCNXAGVVEOIH-UHFFFAOYSA-N
MW446.39 g/mol
LogP2.92
Rot. Bonds5

About N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 55783094) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID55783094
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC NameN-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O
InChIInChI=1S/C21H17F3N4O4/c1-11-9-16(29)18(27-28(11)15-6-4-3-5-13(15)21(22,23)24)20(31)26-14-10-12(19(25)30)7-8-17(14)32-2/h3-10H,1-2H3,(H2,25,30)(H,26,31)
InChIKeyDIVCNXAGVVEOIH-UHFFFAOYSA-N
XLogP2.92
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-carbamoylphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 60606233
6-methyl-4-oxo-N-(2-propan-2-yloxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38999285
6-methyl-N-(3-methylphenyl)-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8871596
N-(6-methoxy-3-pyridinyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 40708409
6-methyl-4-oxo-N-pyridin-3-yl-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 51239028
N-[4-[(2-methoxyacetyl)amino]phenyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 35335393
methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate
CID 30886860
N-(4-amino-3,5-dichlorophenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46665346
methyl 2-[3-methyl-4-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]phenoxy]acetate
CID 55915470
6-methyl-4-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46803536
6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyridazine-3-carboxamide
CID 24655009
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 55783094) is N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is COc1ccc(C(N)=O)cc1NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O.
What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is DIVCNXAGVVEOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-11-9-16(29)18(27-28(11)15-6-4-3-5-13(15)21(22,23)24)20(31)26-14-10-12(19(25)30)7-8-17(14)32-2/h3-10H,1-2H3,(H2,25,30)(H,26,31).
What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-methoxyphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 55783094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).