4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one

C36H31FN4O2S — CID 69399320

IUPAC4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one
SMILESCc1nn(C(Cc2ccccc2)c2cnsn2)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C36H31FN4O2S/c1-25-35(30-17-8-9-18-34(30)43-24-28-13-6-3-7-14-28)31(20-19-27-15-10-16-29(37)21-27)36(42)41(39-25)33(32-23-38-44-40-32)22-26-11-4-2-5-12-26/h2-18,21,23,33H,19-20,22,24H2,1H3
InChIKeyNFUNBHYAIDQIBH-UHFFFAOYSA-N
MW602.74 g/mol
LogP7.41
Rot. Bonds11

About 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one

4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one (PubChem CID 69399320) has the molecular formula C36H31FN4O2S and a molecular weight of 602.74 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one
PubChem CID69399320
Molecular FormulaC36H31FN4O2S
Molecular Weight602.74 g/mol
Exact Mass602.22
IUPAC Name4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one
SMILESCc1nn(C(Cc2ccccc2)c2cnsn2)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C36H31FN4O2S/c1-25-35(30-17-8-9-18-34(30)43-24-28-13-6-3-7-14-28)31(20-19-27-15-10-16-29(37)21-27)36(42)41(39-25)33(32-23-38-44-40-32)22-26-11-4-2-5-12-26/h2-18,21,23,33H,19-20,22,24H2,1H3
InChIKeyNFUNBHYAIDQIBH-UHFFFAOYSA-N
XLogP7.41
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69399319
2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398015
6-methyl-2-(1-phenylethyl)-4-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69401349
2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[2-(3-fluorophenyl)ethenyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398978
2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
CID 69400620
6-methyl-4-[(E)-2-phenylethenyl]-2-(1-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398386
4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398271
5-(3-fluoro-2-methoxyphenyl)-6-methyl-2,4-bis(2-phenylethyl)pyridazin-3-one
CID 69399105
2-(4-fluorophenyl)-5-(2-phenylmethoxyphenyl)-1,3-oxazin-6-one
CID 171978215
2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
CID 16678481
2-[[3-(dimethylamino)phenyl]methyl]-5-(2-methoxyphenyl)-6-methyl-4-[2-(3-methylphenyl)ethyl]pyridazin-3-one
CID 143443212
3-fluoro-2-(2-phenylmethoxyphenyl)benzonitrile
CID 169493439

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one?
The IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one (CID 69399320) is 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one is Cc1nn(C(Cc2ccccc2)c2cnsn2)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one?
The InChIKey is NFUNBHYAIDQIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O2S/c1-25-35(30-17-8-9-18-34(30)43-24-28-13-6-3-7-14-28)31(20-19-27-15-10-16-29(37)21-27)36(42)41(39-25)33(32-23-38-44-40-32)22-26-11-4-2-5-12-26/h2-18,21,23,33H,19-20,22,24H2,1H3.
What are the key properties of 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one?
4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one has a molecular weight of 602.74 g/mol, XLogP of 7.41, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)-2-[2-phenyl-1-(1,2,5-thiadiazol-3-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 69399320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).