3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C28H20F3N5O — CID 163199680

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H20F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17H,1-2H3,(H,34,37)
InChIKeyXNKLGYLNFISRHP-UHFFFAOYSA-N
MW499.50 g/mol
LogP5.81
Rot. Bonds3

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 163199680) has the molecular formula C28H20F3N5O and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID163199680
Molecular FormulaC28H20F3N5O
Molecular Weight499.50 g/mol
Exact Mass499.16
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H20F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17H,1-2H3,(H,34,37)
InChIKeyXNKLGYLNFISRHP-UHFFFAOYSA-N
XLogP5.81
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 163199680) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XNKLGYLNFISRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17H,1-2H3,(H,34,37).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 499.50 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 163199680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).