N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide

C23H14BrF3N4O2 — CID 172711736

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C23H14BrF3N4O2/c1-33-20-7-5-15(22(32)30-18-11-16(23(25,26)27)10-17(24)12-18)9-14(20)4-6-19-13-28-21-3-2-8-29-31(19)21/h2-3,5,7-13H,1H3,(H,30,32)
InChIKeyFILFDGWDKILBQK-UHFFFAOYSA-N
MW515.29 g/mol
LogP5.17
Rot. Bonds3

About N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide

N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide (PubChem CID 172711736) has the molecular formula C23H14BrF3N4O2 and a molecular weight of 515.29 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide
PubChem CID172711736
Molecular FormulaC23H14BrF3N4O2
Molecular Weight515.29 g/mol
Exact Mass514.03
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C23H14BrF3N4O2/c1-33-20-7-5-15(22(32)30-18-11-16(23(25,26)27)10-17(24)12-18)9-14(20)4-6-19-13-28-21-3-2-8-29-31(19)21/h2-3,5,7-13H,1H3,(H,30,32)
InChIKeyFILFDGWDKILBQK-UHFFFAOYSA-N
XLogP5.17
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.29
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 170975258
N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 118013022
N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 24826821
N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane
CID 144647366
N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 168952967
methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate
CID 154693410
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
CID 118494438
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126550921
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 76974343
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126713284
N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
CID 146476133
5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 146476014

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide (CID 172711736) is N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?
The InChIKey is FILFDGWDKILBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF3N4O2/c1-33-20-7-5-15(22(32)30-18-11-16(23(25,26)27)10-17(24)12-18)9-14(20)4-6-19-13-28-21-3-2-8-29-31(19)21/h2-3,5,7-13H,1H3,(H,30,32).
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?
N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide has a molecular weight of 515.29 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide is sourced from PubChem (CID 172711736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).