methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate

C25H17F3N4O3 — CID 121290993

IUPACmethyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIInChI=1S/C25H17F3N4O3/c1-15-5-6-17(12-16(15)7-9-19-14-29-22-4-3-11-30-32(19)22)23(33)31-18-8-10-20(24(34)35-2)21(13-18)25(26,27)28/h3-6,8,10-14H,1-2H3,(H,31,33)
InChIKeySNEWDOGYNAFLQV-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.50
Rot. Bonds3

About methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate

methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate (PubChem CID 121290993) has the molecular formula C25H17F3N4O3 and a molecular weight of 478.43 g/mol. Its IUPAC name is methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate
PubChem CID121290993
Molecular FormulaC25H17F3N4O3
Molecular Weight478.43 g/mol
Exact Mass478.13
IUPAC Namemethyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIInChI=1S/C25H17F3N4O3/c1-15-5-6-17(12-16(15)7-9-19-14-29-22-4-3-11-30-32(19)22)23(33)31-18-8-10-20(24(34)35-2)21(13-18)25(26,27)28/h3-6,8,10-14H,1-2H3,(H,31,33)
InChIKeySNEWDOGYNAFLQV-UHFFFAOYSA-N
XLogP4.50
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate (CID 121290993) is methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate?
The InChIKey is SNEWDOGYNAFLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3/c1-15-5-6-17(12-16(15)7-9-19-14-29-22-4-3-11-30-32(19)22)23(33)31-18-8-10-20(24(34)35-2)21(13-18)25(26,27)28/h3-6,8,10-14H,1-2H3,(H,31,33).
What are the key properties of methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate?
methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate has a molecular weight of 478.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 121290993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).