2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one

C24H25F3N4O2 — CID 154394710

IUPAC2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCOc1ccc(-c2nn(Cc3ccc(F)c(F)c3)c(=O)c(N3CCN(C)CC3)c2C)cc1F
InChIInChI=1S/C24H25F3N4O2/c1-15-22(17-5-7-21(33-3)20(27)13-17)28-31(14-16-4-6-18(25)19(26)12-16)24(32)23(15)30-10-8-29(2)9-11-30/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyOYZBPTHXSDRBMZ-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.44
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one

2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 154394710) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID154394710
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCOc1ccc(-c2nn(Cc3ccc(F)c(F)c3)c(=O)c(N3CCN(C)CC3)c2C)cc1F
InChIInChI=1S/C24H25F3N4O2/c1-15-22(17-5-7-21(33-3)20(27)13-17)28-31(14-16-4-6-18(25)19(26)12-16)24(32)23(15)30-10-8-29(2)9-11-30/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyOYZBPTHXSDRBMZ-UHFFFAOYSA-N
XLogP3.44
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 154394710) is 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one is COc1ccc(-c2nn(Cc3ccc(F)c(F)c3)c(=O)c(N3CCN(C)CC3)c2C)cc1F.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is OYZBPTHXSDRBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-15-22(17-5-7-21(33-3)20(27)13-17)28-31(14-16-4-6-18(25)19(26)12-16)24(32)23(15)30-10-8-29(2)9-11-30/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 458.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-6-(3-fluoro-4-methoxyphenyl)-5-methyl-4-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 154394710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).