3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

C19H17F6N7O — CID 75201422

About 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (PubChem CID 75201422) has the molecular formula C19H17F6N7O and a molecular weight of 473.38 g/mol. Its IUPAC name is 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.

Molecular Properties

• Compound Name: 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
• PubChem CID: 75201422
• Molecular Formula: C19H17F6N7O
• Molecular Weight: 473.38 g/mol
• Exact Mass: 473.14
• IUPAC Name: 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
• SMILES: Cc1c(C(F)(F)F)nc2c(OCC(F)(F)F)cc(C#Cc3nc(N4CCCC4)nn3C)nn12
• InChI: InChI=1S/C19H17F6N7O/c1-11-15(19(23,24)25)27-16-13(33-10-18(20,21)22)9-12(28-32(11)16)5-6-14-26-17(29-30(14)2)31-7-3-4-8-31/h9H,3-4,7-8,10H2,1-2H3
• InChIKey: MICICDUXSFVDCI-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 73.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.38
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
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-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?

The IUPAC name of 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (CID 75201422) is 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.

What is the SMILES notation for 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?

The canonical SMILES for 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is Cc1c(C(F)(F)F)nc2c(OCC(F)(F)F)cc(C#Cc3nc(N4CCCC4)nn3C)nn12.

What is the InChIKey of 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?

The InChIKey is MICICDUXSFVDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N7O/c1-11-15(19(23,24)25)27-16-13(33-10-18(20,21)22)9-12(28-32(11)16)5-6-14-26-17(29-30(14)2)31-7-3-4-8-31/h9H,3-4,7-8,10H2,1-2H3.

What are the key properties of 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?

3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine has a molecular weight of 473.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-8-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 75201422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).