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

C22H18F4N4O3 — CID 55545731

IUPAC1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)nn1-c1ccccc1F
InChIInChI=1S/C22H18F4N4O3/c1-13-12-18(31)19(29-30(13)17-5-3-2-4-16(17)23)21(33)28-11-10-27-20(32)14-6-8-15(9-7-14)22(24,25)26/h2-9,12H,10-11H2,1H3,(H,27,32)(H,28,33)
InChIKeyQZAKKZTUYYBKEO-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.86
Rot. Bonds6

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

1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide (PubChem CID 55545731) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide
PubChem CID55545731
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)nn1-c1ccccc1F
InChIInChI=1S/C22H18F4N4O3/c1-13-12-18(31)19(29-30(13)17-5-3-2-4-16(17)23)21(33)28-11-10-27-20(32)14-6-8-15(9-7-14)22(24,25)26/h2-9,12H,10-11H2,1H3,(H,27,32)(H,28,33)
InChIKeyQZAKKZTUYYBKEO-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

4-oxo-N-phenyl-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide
CID 1481283
N'3-[4-(trifluoromethyl)benzoyl]-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridazine-3-carbohydrazide
CID 2745064
1-(3,4-difluorophenyl)-N-(2-methylphenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide
CID 1481279
4-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2113483
N'3-(4-methylbenzoyl)-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridazine-3-carbohydrazide
CID 2745062
US11690850, Example 57
CID 156391427
US11690850, Example 54
CID 156391464
US11690850, Example 49
CID 156391482
US11690850, Example 48
CID 156391485
US11690850, Example 59
CID 156391580
US11690850, Example 52
CID 156391715
N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide
CID 167225893

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide (CID 55545731) is 1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)nn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide?
The InChIKey is QZAKKZTUYYBKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c1-13-12-18(31)19(29-30(13)17-5-3-2-4-16(17)23)21(33)28-11-10-27-20(32)14-6-8-15(9-7-14)22(24,25)26/h2-9,12H,10-11H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide?
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]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 1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide is sourced from PubChem (CID 55545731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).