2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

C68H51Cl2F11N16O8 — CID 158889445

IUPAC2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1.O=c1ccc(-c2ccc(OC(F)F)nc2)nn1Cc1cccc(Cl)c1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cccc(Cl)c1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccccc1
InChIInChI=1S/C17H12ClF3N4O2.C17H12ClF2N3O2.C17H14F3N5O2.C17H13F3N4O2/c18-13-3-1-2-11(6-13)9-25-15(26)5-4-14(24-25)12-7-22-16(23-8-12)27-10-17(19,20)21;18-13-3-1-2-11(8-13)10-23-16(24)7-5-14(22-23)12-4-6-15(21-9-12)25-17(19)20;1-11-2-3-12(6-21-11)9-25-15(26)5-4-14(24-25)13-7-22-16(23-8-13)27-10-17(18,19)20;18-17(19,20)11-26-16-21-8-13(9-22-16)14-6-7-15(25)24(23-14)10-12-4-2-1-3-5-12/h1-8H,9-10H2;1-9,17H,10H2;2-8H,9-10H2,1H3;1-9H,10-11H2
InChIKeyJEATWLQHWVTRSH-UHFFFAOYSA-N
MW1500.14 g/mol
LogP12.03
Rot. Bonds20

About 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 158889445) has the molecular formula C68H51Cl2F11N16O8 and a molecular weight of 1500.14 g/mol. Its IUPAC name is 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
PubChem CID158889445
Molecular FormulaC68H51Cl2F11N16O8
Molecular Weight1500.14 g/mol
Exact Mass1498.33
IUPAC Name2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1.O=c1ccc(-c2ccc(OC(F)F)nc2)nn1Cc1cccc(Cl)c1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cccc(Cl)c1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccccc1
InChIInChI=1S/C17H12ClF3N4O2.C17H12ClF2N3O2.C17H14F3N5O2.C17H13F3N4O2/c18-13-3-1-2-11(6-13)9-25-15(26)5-4-14(24-25)12-7-22-16(23-8-12)27-10-17(19,20)21;18-13-3-1-2-11(8-13)10-23-16(24)7-5-14(22-23)12-4-6-15(21-9-12)25-17(19)20;1-11-2-3-12(6-21-11)9-25-15(26)5-4-14(24-25)13-7-22-16(23-8-13)27-10-17(18,19)20;18-17(19,20)11-26-16-21-8-13(9-22-16)14-6-7-15(25)24(23-14)10-12-4-2-1-3-5-12/h1-8H,9-10H2;1-9,17H,10H2;2-8H,9-10H2,1H3;1-9H,10-11H2
InChIKeyJEATWLQHWVTRSH-UHFFFAOYSA-N
XLogP12.03
TPSA279.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.14
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

3-chloro-6-methylpyridazine;2-chloro-6-methylpyridine;2,3-dimethylpyridine;bis(2,5-dimethylpyridine);3,5-dimethylpyridine;2-fluoro-6-methylpyridine;2-methoxy-5-methylpyridine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine;N,N,5-trimethylpyridin-2-amine;2,4,6-trimethylpyrimidine
CID 157098746
N-[(4-chlorophenyl)methyl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-[2-(trifluoromethoxy)ethoxy]pyrimidin-5-yl]pyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 157804145
2-[3-[2-(4-chloroanilino)pyrimidin-5-yl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2-chlorophenyl)methyl]-2-[3-(6-methoxy-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide;N-[(2-chlorophenyl)methyl]-2-[6-oxo-3-[6-(trifluoromethoxy)-3-pyridinyl]pyridazin-1-yl]acetamide;N-cyclobutyl-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-ethyl-2-[3-[2-(4-fluoroanilino)pyrimidin-5-yl]-6-oxopyridazin-1-yl]acetamide
CID 157847400
5-Tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-methoxypyridine;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-(difluoromethoxy)pyridine;3-tert-butyl-6-ethoxy-2-fluoropyridine;5-tert-butyl-2-ethoxypyridine;3-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxy-3-methylpyridine;5-tert-butyl-2-methoxy-4-methylpyridine;5-tert-butyl-2-methoxypyrimidine;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine;5-tert-butyl-2-(trifluoromethyl)pyrimidine
CID 158350968
N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(4-chlorophenyl)methyl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-(2-propoxypyrimidin-5-yl)pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-[2-(trifluoromethoxy)ethoxy]pyrimidin-5-yl]pyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide
CID 159013433
3-Tert-butyl-2-chloro-6-ethoxypyridine;5-tert-butyl-2-chloropyridine;3-tert-butyl-2,6-dichloropyridine;5-tert-butyl-2-ethoxy-3-methylpyridine;5-tert-butyl-2-ethoxy-4-methylpyridine;5-tert-butyl-2-ethoxypyrimidine;5-tert-butyl-2-ethoxy-3-(trifluoromethyl)pyridine;3-tert-butyl-2-fluoro-6-methoxypyridine;5-tert-butyl-3-fluoro-2-methoxypyridine;3-tert-butyl-2-fluoro-6-(trifluoromethyl)pyridine;4-tert-butyl-2-methoxypyridine;5-tert-butyl-2-methoxypyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidin-2-amine
CID 159164510
2-[[6-(1,1-Difluoroethyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 159690635
6-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one;6-[6-(1-bicyclo[1.1.1]pentanylamino)-3-pyridinyl]-2-(pyridin-3-ylmethyl)pyridazin-3-one;6-[2-(1-bicyclo[1.1.1]pentanylamino)pyrimidin-5-yl]-2-[(3-chlorophenyl)methyl]pyridazin-3-one;6-[6-(difluoromethoxy)-3-pyridinyl]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one;2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-fluorophenyl)methyl]-6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one;2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
CID 159697517
5-Tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-methoxypyridine;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-(difluoromethoxy)pyridine;3-tert-butyl-6-ethoxy-2-fluoropyridine;5-tert-butyl-2-ethoxypyridine;5-tert-butyl-3-fluoro-2-methoxypyridine;3-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxy-3-methylpyridine;5-tert-butyl-2-methoxy-4-methylpyridine;5-tert-butyl-2-methoxypyrimidine;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine;5-tert-butyl-2-(trifluoromethyl)pyrimidine
CID 159707860
2-[3-[2-(4-chlorophenoxy)pyrimidin-5-yl]-6-oxopyridazin-1-yl]-N-ethylacetamide;2-[3-[6-[(3,3-difluorocyclobutyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;2-[3-[2-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-5-yl]-6-oxopyridazin-1-yl]-N-ethylacetamide;2-[3-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 159790675
5-Tert-butyl-3-chloro-2-methoxypyridine;5-tert-butyl-2-chloropyridine;3-tert-butyl-2,6-dichloropyridine;3-tert-butyl-6-ethoxy-2-methylpyridine;5-tert-butyl-2-ethoxy-3-methylpyridine;5-tert-butyl-2-ethoxypyrimidine;5-tert-butyl-2-ethoxy-3-(trifluoromethyl)pyridine;3-tert-butyl-2-fluoro-6-methoxypyridine;5-tert-butyl-3-fluoro-2-methoxypyridine;3-tert-butyl-2-fluoro-6-(trifluoromethyl)pyridine;3-tert-butyl-6-methoxy-2-methylpyridine;5-tert-butyl-2-methoxy-3-methylpyridine;4-tert-butyl-2-methoxypyridine;5-tert-butyl-2-methoxypyridine
CID 159963311
CID 160185676
CID 160185676

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (CID 158889445) is 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is Cc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1.O=c1ccc(-c2ccc(OC(F)F)nc2)nn1Cc1cccc(Cl)c1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cccc(Cl)c1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is JEATWLQHWVTRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2.C17H12ClF2N3O2.C17H14F3N5O2.C17H13F3N4O2/c18-13-3-1-2-11(6-13)9-25-15(26)5-4-14(24-25)12-7-22-16(23-8-12)27-10-17(19,20)21;18-13-3-1-2-11(8-13)10-23-16(24)7-5-14(22-23)12-4-6-15(21-9-12)25-17(19)20;1-11-2-3-12(6-21-11)9-25-15(26)5-4-14(24-25)13-7-22-16(23-8-13)27-10-17(18,19)20;18-17(19,20)11-26-16-21-8-13(9-22-16)14-6-7-15(25)24(23-14)10-12-4-2-1-3-5-12/h1-8H,9-10H2;1-9,17H,10H2;2-8H,9-10H2,1H3;1-9H,10-11H2.
What are the key properties of 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 1500.14 g/mol, XLogP of 12.03, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[6-(difluoromethoxy)-3-pyridinyl]pyridazin-3-one;2-[(3-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 158889445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).