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

C23H17F3N4O3S — CID 90387258

IUPACN-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)cc1OC
InChIInChI=1S/C23H17F3N4O3S/c1-31-16-7-6-14(11-18(16)32-2)28-20-8-9-21-27-12-15(30(21)29-20)19-10-13-4-3-5-17(22(13)34-19)33-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyWRUBVBHOUHBGRR-UHFFFAOYSA-N
MW486.48 g/mol
LogP6.27
Rot. Bonds6

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

N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90387258) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID90387258
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC NameN-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)cc1OC
InChIInChI=1S/C23H17F3N4O3S/c1-31-16-7-6-14(11-18(16)32-2)28-20-8-9-21-27-12-15(30(21)29-20)19-10-13-4-3-5-17(22(13)34-19)33-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyWRUBVBHOUHBGRR-UHFFFAOYSA-N
XLogP6.27
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (CID 90387258) is N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine is COc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is WRUBVBHOUHBGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c1-31-16-7-6-14(11-18(16)32-2)28-20-8-9-21-27-12-15(30(21)29-20)19-10-13-4-3-5-17(22(13)34-19)33-23(24,25)26/h3-12H,1-2H3,(H,28,29).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 486.48 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90387258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).