3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide

C29H27F3N8O2 — CID 90222263

About 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide

3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide (PubChem CID 90222263) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
• PubChem CID: 90222263
• Molecular Formula: C29H27F3N8O2
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.22
• IUPAC Name: 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)cnn12
• InChI: InChI=1S/C29H27F3N8O2/c1-18-3-4-20(13-19(18)6-8-25-36-37-26-14-22(27(33)41)16-34-40(25)26)28(42)35-23-7-5-21(24(15-23)29(30,31)32)17-39-11-9-38(2)10-12-39/h3-5,7,13-16H,9-12,17H2,1-2H3,(H2,33,41)(H,35,42)
• InChIKey: IIPHUEKEFAPWTC-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 121.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide?

The IUPAC name of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide (CID 90222263) is 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide.

What is the SMILES notation for 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide?

The canonical SMILES for 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)cnn12.

What is the InChIKey of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide?

The InChIKey is IIPHUEKEFAPWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c1-18-3-4-20(13-19(18)6-8-25-36-37-26-14-22(27(33)41)16-34-40(25)26)28(42)35-23-7-5-21(24(15-23)29(30,31)32)17-39-11-9-38(2)10-12-39/h3-5,7,13-16H,9-12,17H2,1-2H3,(H2,33,41)(H,35,42).

What are the key properties of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide?

3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide has a molecular weight of 576.58 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide is sourced from PubChem (CID 90222263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).