N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C23H27FN4O2 — CID 55979952

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C23H27FN4O2/c1-4-27(15-17-7-11-20(12-8-17)26(2)3)23(30)21-13-14-22(29)28(25-21)16-18-5-9-19(24)10-6-18/h5-12H,4,13-16H2,1-3H3
InChIKeyWIBVKMWFBSHBGY-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.42
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55979952) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID55979952
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C23H27FN4O2/c1-4-27(15-17-7-11-20(12-8-17)26(2)3)23(30)21-13-14-22(29)28(25-21)16-18-5-9-19(24)10-6-18/h5-12H,4,13-16H2,1-3H3
InChIKeyWIBVKMWFBSHBGY-UHFFFAOYSA-N
XLogP3.42
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60559233
N,1-bis[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55771101
1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55771218
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55774149
2-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]acetic acid
CID 119136384
methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate
CID 55802571
1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55773246
N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55978031
3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119237029
6-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-2-[(4-fluorophenyl)methyl]-4,5-dihydropyridazin-3-one
CID 51117581
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55777377
N-[2-(3,5-difluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60610295

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 55979952) is N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CCN(Cc1ccc(N(C)C)cc1)C(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is WIBVKMWFBSHBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-4-27(15-17-7-11-20(12-8-17)26(2)3)23(30)21-13-14-22(29)28(25-21)16-18-5-9-19(24)10-6-18/h5-12H,4,13-16H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 410.49 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55979952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).