N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine

C23H17F3N4OS — CID 90393475

IUPACN-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)cc1C
InChIInChI=1S/C23H17F3N4OS/c1-13-6-7-16(10-14(13)2)28-20-8-9-21-27-12-17(30(21)29-20)19-11-15-4-3-5-18(22(15)32-19)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyJDIPPAPGNLRWHW-UHFFFAOYSA-N
MW454.48 g/mol
LogP6.87
Rot. Bonds4

About N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine

N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90393475) has the molecular formula C23H17F3N4OS and a molecular weight of 454.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID90393475
Molecular FormulaC23H17F3N4OS
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC NameN-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)cc1C
InChIInChI=1S/C23H17F3N4OS/c1-13-6-7-16(10-14(13)2)28-20-8-9-21-27-12-17(30(21)29-20)19-11-15-4-3-5-18(22(15)32-19)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyJDIPPAPGNLRWHW-UHFFFAOYSA-N
XLogP6.87
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (CID 90393475) is N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine is Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is JDIPPAPGNLRWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4OS/c1-13-6-7-16(10-14(13)2)28-20-8-9-21-27-12-17(30(21)29-20)19-11-15-4-3-5-18(22(15)32-19)31-23(24,25)26/h3-12H,1-2H3,(H,28,29).
What are the key properties of N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 454.48 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90393475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).