[[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C26H22F3N5O6 — CID 56999123

IUPAC[[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)ONC(=O)c2ccc(C3=NNC(=O)CC3)cc2)C(c2ccccc2C(F)(F)F)C1[N+](=O)[O-]
InChIInChI=1S/C26H22F3N5O6/c1-13-21(22(23(34(38)39)14(2)30-13)17-5-3-4-6-18(17)26(27,28)29)25(37)40-33-24(36)16-9-7-15(8-10-16)19-11-12-20(35)32-31-19/h3-10,22-23H,11-12H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyXPQKVEZVJFIXLD-UHFFFAOYSA-N
MW557.49 g/mol
LogP3.69
Rot. Bonds5

About [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

[[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 56999123) has the molecular formula C26H22F3N5O6 and a molecular weight of 557.49 g/mol. Its IUPAC name is [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name[[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID56999123
Molecular FormulaC26H22F3N5O6
Molecular Weight557.49 g/mol
Exact Mass557.15
IUPAC Name[[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=NC(C)=C(C(=O)ONC(=O)c2ccc(C3=NNC(=O)CC3)cc2)C(c2ccccc2C(F)(F)F)C1[N+](=O)[O-]
InChIInChI=1S/C26H22F3N5O6/c1-13-21(22(23(34(38)39)14(2)30-13)17-5-3-4-6-18(17)26(27,28)29)25(37)40-33-24(36)16-9-7-15(8-10-16)19-11-12-20(35)32-31-19/h3-10,22-23H,11-12H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyXPQKVEZVJFIXLD-UHFFFAOYSA-N
XLogP3.69
TPSA152.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 14230413
8-[2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]-2-methoxy-2,8-diazaspiro[4.5]decane-1,3-dione
CID 54270440
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate
CID 162718760
methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 123923971
2-methoxyethyl N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamate
CID 12805018
[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate
CID 70432835
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54235075
methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 16680618
butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11899409
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508

Frequently Asked Questions

What is the IUPAC name of [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 56999123) is [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CC1=NC(C)=C(C(=O)ONC(=O)c2ccc(C3=NNC(=O)CC3)cc2)C(c2ccccc2C(F)(F)F)C1[N+](=O)[O-].
What is the InChIKey of [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XPQKVEZVJFIXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O6/c1-13-21(22(23(34(38)39)14(2)30-13)17-5-3-4-6-18(17)26(27,28)29)25(37)40-33-24(36)16-9-7-15(8-10-16)19-11-12-20(35)32-31-19/h3-10,22-23H,11-12H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
[[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 557.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzoyl]amino] 2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 56999123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).