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

C23H18F2N4O3S — CID 78427374

IUPAC3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)F)c5s4)n3n2)cc1OC
InChIInChI=1S/C23H18F2N4O3S/c1-30-16-7-6-14(11-18(16)31-2)27-20-8-9-21-26-12-15(29(21)28-20)19-10-13-4-3-5-17(22(13)33-19)32-23(24)25/h3-12,23H,1-2H3,(H,27,28)
InChIKeyULJLAWNRQRGSEX-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.97
Rot. Bonds7

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

3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 78427374) has the molecular formula C23H18F2N4O3S and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID78427374
Molecular FormulaC23H18F2N4O3S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)F)c5s4)n3n2)cc1OC
InChIInChI=1S/C23H18F2N4O3S/c1-30-16-7-6-14(11-18(16)31-2)27-20-8-9-21-26-12-15(29(21)28-20)19-10-13-4-3-5-17(22(13)33-19)32-23(24)25/h3-12,23H,1-2H3,(H,27,28)
InChIKeyULJLAWNRQRGSEX-UHFFFAOYSA-N
XLogP5.97
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (CID 78427374) is 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is COc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)F)c5s4)n3n2)cc1OC.
What is the InChIKey of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is ULJLAWNRQRGSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S/c1-30-16-7-6-14(11-18(16)31-2)27-20-8-9-21-26-12-15(29(21)28-20)19-10-13-4-3-5-17(22(13)33-19)32-23(24)25/h3-12,23H,1-2H3,(H,27,28).
What are the key properties of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 468.49 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78427374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).