N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C26H22F3N5O2 — CID 118013022

About N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 118013022) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 118013022
• Molecular Formula: C26H22F3N5O2
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N(C)CCO)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C26H22F3N5O2/c1-17-5-6-19(12-18(17)7-8-22-16-30-24-4-3-9-31-34(22)24)25(36)32-21-13-20(26(27,28)29)14-23(15-21)33(2)10-11-35/h3-6,9,12-16,35H,10-11H2,1-2H3,(H,32,36)
• InChIKey: BOAIERGUHIFVSI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 118013022) is N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

What is the SMILES notation for N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCO)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The InChIKey is BOAIERGUHIFVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-17-5-6-19(12-18(17)7-8-22-16-30-24-4-3-9-31-34(22)24)25(36)32-21-13-20(26(27,28)29)14-23(15-21)33(2)10-11-35/h3-6,9,12-16,35H,10-11H2,1-2H3,(H,32,36).

What are the key properties of N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 493.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 118013022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).