N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide

C32H27FN4O3 — CID 42836858

IUPACN-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
SMILESCc1ccccc1Oc1cnn(-c2ccc(F)cc2)c(=O)c1Nc1ccc(C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C32H27FN4O3/c1-22-8-6-7-11-28(22)40-29-20-34-37(27-18-14-25(33)15-19-27)32(39)30(29)35-26-16-12-24(13-17-26)31(38)36(2)21-23-9-4-3-5-10-23/h3-20,35H,21H2,1-2H3
InChIKeyIWMHWDMOCJRRHU-UHFFFAOYSA-N
MW534.59 g/mol
LogP6.49
Rot. Bonds8

About N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide

N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide (PubChem CID 42836858) has the molecular formula C32H27FN4O3 and a molecular weight of 534.59 g/mol. Its IUPAC name is N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
PubChem CID42836858
Molecular FormulaC32H27FN4O3
Molecular Weight534.59 g/mol
Exact Mass534.21
IUPAC NameN-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
SMILESCc1ccccc1Oc1cnn(-c2ccc(F)cc2)c(=O)c1Nc1ccc(C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C32H27FN4O3/c1-22-8-6-7-11-28(22)40-29-20-34-37(27-18-14-25(33)15-19-27)32(39)30(29)35-26-16-12-24(13-17-26)31(38)36(2)21-23-9-4-3-5-10-23/h3-20,35H,21H2,1-2H3
InChIKeyIWMHWDMOCJRRHU-UHFFFAOYSA-N
XLogP6.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 46003492
4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 46006577
N-benzyl-4-[[5-(4-chloro-3-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
CID 42833640
4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide
CID 42836651
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
4-[(3-oxo-5-phenoxy-2-phenylpyridazin-4-yl)amino]-N-propylbenzamide
CID 42831437
N-benzyl-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109233085
5-(4-fluorophenoxy)-2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]pyridazin-3-one
CID 46006326
ethyl 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366
N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 26912749
3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833444
4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93158758

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide (CID 42836858) is N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide is Cc1ccccc1Oc1cnn(-c2ccc(F)cc2)c(=O)c1Nc1ccc(C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide?
The InChIKey is IWMHWDMOCJRRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O3/c1-22-8-6-7-11-28(22)40-29-20-34-37(27-18-14-25(33)15-19-27)32(39)30(29)35-26-16-12-24(13-17-26)31(38)36(2)21-23-9-4-3-5-10-23/h3-20,35H,21H2,1-2H3.
What are the key properties of N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide?
N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide has a molecular weight of 534.59 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 42836858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).