3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C29H28F3N9O — CID 71449991

About 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71449991) has the molecular formula C29H28F3N9O and a molecular weight of 575.60 g/mol. Its IUPAC name is 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 71449991
• Molecular Formula: C29H28F3N9O
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.24
• IUPAC Name: 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3cccnn23)nn1
• InChI: InChI=1S/C29H28F3N9O/c1-19-5-6-20(14-25(19)40-18-24(36-37-40)26-16-33-27-4-3-9-34-41(26)27)28(42)35-22-8-7-21(23(15-22)29(30,31)32)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,35,42)
• InChIKey: XKCPEVHEMILVAL-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 96.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 71449991) is 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3cccnn23)nn1.

What is the InChIKey of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is XKCPEVHEMILVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O/c1-19-5-6-20(14-25(19)40-18-24(36-37-40)26-16-33-27-4-3-9-34-41(26)27)28(42)35-22-8-7-21(23(15-22)29(30,31)32)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,35,42).

What are the key properties of 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 575.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71449991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).