3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one

C35H28Cl2F3N5O4 — CID 59529774

About 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one

3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59529774) has the molecular formula C35H28Cl2F3N5O4 and a molecular weight of 710.54 g/mol. Its IUPAC name is 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one
• PubChem CID: 59529774
• Molecular Formula: C35H28Cl2F3N5O4
• Molecular Weight: 710.54 g/mol
• Exact Mass: 709.15
• IUPAC Name: 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one
• SMILES: COc1ccc(CNc2ccc3c(Cn4ccc(C(F)(F)F)c(Oc5cc(Cl)cc(Cl)c5)c4=O)nn(Cc4ccc(OC)cc4)c3n2)cc1
• InChI: InChI=1S/C35H28Cl2F3N5O4/c1-47-25-7-3-21(4-8-25)18-41-31-12-11-28-30(43-45(33(28)42-31)19-22-5-9-26(48-2)10-6-22)20-44-14-13-29(35(38,39)40)32(34(44)46)49-27-16-23(36)15-24(37)17-27/h3-17H,18-20H2,1-2H3,(H,41,42)
• InChIKey: DONXPMQWZAQZAN-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 92.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.54
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one (CID 59529774) is 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one is COc1ccc(CNc2ccc3c(Cn4ccc(C(F)(F)F)c(Oc5cc(Cl)cc(Cl)c5)c4=O)nn(Cc4ccc(OC)cc4)c3n2)cc1.

What is the InChIKey of 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?

The InChIKey is DONXPMQWZAQZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Cl2F3N5O4/c1-47-25-7-3-21(4-8-25)18-41-31-12-11-28-30(43-45(33(28)42-31)19-22-5-9-26(48-2)10-6-22)20-44-14-13-29(35(38,39)40)32(34(44)46)49-27-16-23(36)15-24(37)17-27/h3-17H,18-20H2,1-2H3,(H,41,42).

What are the key properties of 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?

3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 710.54 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichlorophenoxy)-1-[[1-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59529774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).