2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide

C21H20ClF3N6O4S — CID 162727195

IUPAC2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide
SMILESNCc1c(Cl)cnn(CC(=O)Nc2ccc(C(F)(F)F)c(S(=O)(=O)NCCc3ccccn3)c2)c1=O
InChIInChI=1S/C21H20ClF3N6O4S/c22-17-11-28-31(20(33)15(17)10-26)12-19(32)30-14-4-5-16(21(23,24)25)18(9-14)36(34,35)29-8-6-13-3-1-2-7-27-13/h1-5,7,9,11,29H,6,8,10,12,26H2,(H,30,32)
InChIKeyXOQIMLPCOTZWBD-UHFFFAOYSA-N
MW544.94 g/mol
LogP1.93
Rot. Bonds9

About 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide

2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 162727195) has the molecular formula C21H20ClF3N6O4S and a molecular weight of 544.94 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide
PubChem CID162727195
Molecular FormulaC21H20ClF3N6O4S
Molecular Weight544.94 g/mol
Exact Mass544.09
IUPAC Name2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide
SMILESNCc1c(Cl)cnn(CC(=O)Nc2ccc(C(F)(F)F)c(S(=O)(=O)NCCc3ccccn3)c2)c1=O
InChIInChI=1S/C21H20ClF3N6O4S/c22-17-11-28-31(20(33)15(17)10-26)12-19(32)30-14-4-5-16(21(23,24)25)18(9-14)36(34,35)29-8-6-13-3-1-2-7-27-13/h1-5,7,9,11,29H,6,8,10,12,26H2,(H,30,32)
InChIKeyXOQIMLPCOTZWBD-UHFFFAOYSA-N
XLogP1.93
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.94
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[4-methyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]acetamide
CID 162727394
2-(4-chloro-5-cyclopropyl-6-oxopyridazin-1-yl)-N-[4-methyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]acetamide
CID 162727733
2-(3,4-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]acetamide
CID 162727449
2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-(3-pyridin-2-ylpropylsulfonyl)phenyl]acetamide
CID 162727152
(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-ethyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]propanamide
CID 162727151
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9492234
N-[3-[(5-chloro-2-pyridinyl)methylsulfamoyl]-4-methylphenyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 162728053
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-2-ylbutanamide
CID 141052646
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-naphthalen-2-ylacetamide
CID 2096926
2,3-dichloro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 47104213
2-(5-chloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 155804497
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(pyridin-2-ylmethylamino)acetamide
CID 108999180

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide (CID 162727195) is 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide is NCc1c(Cl)cnn(CC(=O)Nc2ccc(C(F)(F)F)c(S(=O)(=O)NCCc3ccccn3)c2)c1=O.
What is the InChIKey of 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XOQIMLPCOTZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O4S/c22-17-11-28-31(20(33)15(17)10-26)12-19(32)30-14-4-5-16(21(23,24)25)18(9-14)36(34,35)29-8-6-13-3-1-2-7-27-13/h1-5,7,9,11,29H,6,8,10,12,26H2,(H,30,32).
What are the key properties of 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide?
2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 544.94 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[3-(2-pyridin-2-ylethylsulfamoyl)-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 162727195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).