7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine

C39H25F4N13O3S — CID 147985718

About 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine

7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (PubChem CID 147985718) has the molecular formula C39H25F4N13O3S and a molecular weight of 831.78 g/mol. Its IUPAC name is 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.

Molecular Properties

• Compound Name: 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
• PubChem CID: 147985718
• Molecular Formula: C39H25F4N13O3S
• Molecular Weight: 831.78 g/mol
• Exact Mass: 831.19
• IUPAC Name: 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
• SMILES: COc1ccc2c(OCc3nnc4c(-c5c(F)cnc6c(NCc7nnc8ccc(-c9cc(C)ns9)nn78)ccnc56)cc(-c5cc(C(F)(F)F)no5)cn34)ccnc2c1
• InChI: InChI=1S/C39H25F4N13O3S/c1-19-11-30(60-54-19)25-5-6-32-48-49-33(56(32)52-25)16-46-26-7-9-45-37-35(24(40)15-47-36(26)37)23-12-20(29-14-31(53-59-29)39(41,42)43)17-55-34(50-51-38(23)55)18-58-28-8-10-44-27-13-21(57-2)3-4-22(27)28/h3-15,17H,16,18H2,1-2H3,(H,45,46)
• InChIKey: IUCAGPWAYCGCLE-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 181.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.78
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The IUPAC name of 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (CID 147985718) is 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.

What is the SMILES notation for 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The canonical SMILES for 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is COc1ccc2c(OCc3nnc4c(-c5c(F)cnc6c(NCc7nnc8ccc(-c9cc(C)ns9)nn78)ccnc56)cc(-c5cc(C(F)(F)F)no5)cn34)ccnc2c1.

What is the InChIKey of 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

The InChIKey is IUCAGPWAYCGCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25F4N13O3S/c1-19-11-30(60-54-19)25-5-6-32-48-49-33(56(32)52-25)16-46-26-7-9-45-37-35(24(40)15-47-36(26)37)23-12-20(29-14-31(53-59-29)39(41,42)43)17-55-34(50-51-38(23)55)18-58-28-8-10-44-27-13-21(57-2)3-4-22(27)28/h3-15,17H,16,18H2,1-2H3,(H,45,46).

What are the key properties of 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?

7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine has a molecular weight of 831.78 g/mol, XLogP of 7.77, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-8-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is sourced from PubChem (CID 147985718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).