4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide

C37H24ClF2N11OS — CID 143662616

About 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide

4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide (PubChem CID 143662616) has the molecular formula C37H24ClF2N11OS and a molecular weight of 744.19 g/mol. Its IUPAC name is 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide
• PubChem CID: 143662616
• Molecular Formula: C37H24ClF2N11OS
• Molecular Weight: 744.19 g/mol
• Exact Mass: 743.15
• IUPAC Name: 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2ccc3nnc(C(C)c4ccc5ncsc5c4)n3n2)cc1-c1cc(Cl)nn2c(Cc3c(F)cc4ncccc4c3F)nnc12
• InChI: InChI=1S/C37H24ClF2N11OS/c1-18(19-6-8-28-30(13-19)53-17-43-28)35-46-44-32-10-9-27(48-50(32)35)20-5-7-21(37(52)41-2)23(12-20)24-14-31(38)49-51-33(45-47-36(24)51)15-25-26(39)16-29-22(34(25)40)4-3-11-42-29/h3-14,16-18H,15H2,1-2H3,(H,41,52)
• InChIKey: FANNBFWGEKQDTB-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 141.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.19
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide?

The IUPAC name of 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide (CID 143662616) is 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide?

The canonical SMILES for 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3nnc(C(C)c4ccc5ncsc5c4)n3n2)cc1-c1cc(Cl)nn2c(Cc3c(F)cc4ncccc4c3F)nnc12.

What is the InChIKey of 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide?

The InChIKey is FANNBFWGEKQDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24ClF2N11OS/c1-18(19-6-8-28-30(13-19)53-17-43-28)35-46-44-32-10-9-27(48-50(32)35)20-5-7-21(37(52)41-2)23(12-20)24-14-31(38)49-51-33(45-47-36(24)51)15-25-26(39)16-29-22(34(25)40)4-3-11-42-29/h3-14,16-18H,15H2,1-2H3,(H,41,52).

What are the key properties of 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide?

4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide has a molecular weight of 744.19 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-[6-chloro-3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-methylbenzamide is sourced from PubChem (CID 143662616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).